CAS RN: 1177354-16-3
4-(2-methylbutan-2-yl)cyclohexan-1-amine hydrochloride
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1177354-16-3
- Purity/Analytical Methods: >99.0%
1177354-16-3 / 4-(2-methylbutan-2-yl)cyclohexan-1-amine;hydrochloride
4-(2-methylbutan-2-yl)cyclohexan-1-amine hydrochloride | 4-(1,1-dimethylpropyl)cyclohexanamine hydrochloride | MFCD09971351
Basic Information
CAS
1177354-16-3
Multi CAS
No
Molecular Formula
C11H24ClN
Molecular Weight
205.770000
Exact Mass
205.159728
SMILES
CCC(C)(C)C1CCC(CC1)N.Cl
InChI
InChI=1S/C11H23N.ClH/c1-4-11(2,3)9-5-7-10(12)8-6-9;/h9-10H,4-8,12H2,1-3H3;1H
InChIKey
XTJFNOZGVDZKJH-UHFFFAOYSA-N
Synonyms
4-(2-methylbutan-2-yl)cyclohexan-1-amine hydrochloride
4-(1,1-dimethylpropyl)cyclohexanamine hydrochloride
MFCD09971351
4-(2-methylbutan-2-yl)cyclohexan-1-amine;hydrochloride
SCHEMBL2994325
Computed Properties
Structural Parameters
Heavy atom count
13
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
61.25
TPSA
26.02
LogP / Solubility
WLOGP
3.36
MLOGP
2.96
XLogP3
3.36
Consensus LogP
3.23
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.67
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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