CAS 10061-68-4 N,N’-Diethyl-1,3-propanediamine molecular structure

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CAS RN: 10061-68-4

N,N’-Diethyl-1,3-propanediamine

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Product code: starshine_CAS10061-68-4
Purity/Analytical Methods: >99.0%

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10061-68-4 / N,N'-diethylpropane-1,3-diamine

3-(Diethylamino)propylamine | N,N-Diethyl-1,3-propanediamine | 3-Aminopropyldiethylamine

Standard CAS: 10061-68-4 Multi CAS: Yes

Basic Information Computed Properties Safety & Transport

Basic Information

CAS

10061-68-4

Multi CAS

Yes

Molecular Formula

C7H18N2

Molecular Weight

130.230000

Exact Mass

130.146999

SMILES

CCNCCCNCC

InChI

InChI=1S/C7H18N2/c1-3-8-6-5-7-9-4-2/h8-9H,3-7H2,1-2H3

InChIKey

BEPGHZIEOVULBU-UHFFFAOYSA-N

Synonyms

3-(Diethylamino)propylamine N,N-Diethyl-1,3-propanediamine 3-Aminopropyldiethylamine N,N-Diethyl-1,3-diaminopropane Diethylaminopropylamine

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

41.7

TPSA

24.06

LogP / Solubility

WLOGP

0.6

MLOGP

0.52

XLogP3

0.5

Consensus LogP

0.54

Log S (ESOL)

-0.63

Class (ESOL)

Very soluble

Log S (Ali)

-1.06

Class (Ali)

Soluble

Log S (SILICOS-IT)

-1.72

Class (SILICOS-IT)

Soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-3.09

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Flammable Corrosive Irritant

Signal

Danger

GHS Hazard Statements

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]

Precautionary Statement Codes

P210, P233, P240, P241, P242, P243, P260, P261, P264, P272, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501