Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
1212142-57-8 / (1R)-1-[4-(2-methylpropyl)phenyl]ethanamine
Benzenemethanamine, alpha-methyl-4-(2-methylpropyl)- | RefChem:324767 | 1-(4-isobutylphenyl)ethanamine
Basic Information
CAS
1212142-57-8
Multi CAS
Yes
Molecular Formula
C12H19N
Molecular Weight
177.290000
Exact Mass
177.151750
SMILES
C[C@H](C1=CC=C(C=C1)CC(C)C)N
InChI
InChI=1S/C12H19N/c1-9(2)8-11-4-6-12(7-5-11)10(3)13/h4-7,9-10H,8,13H2,1-3H3/t10-/m1/s1
InChIKey
OLAOEFIPECGPEM-SNVBAGLBSA-N
Synonyms
Benzenemethanamine, alpha-methyl-4-(2-methylpropyl)-
RefChem:324767
1-(4-isobutylphenyl)ethanamine
1-(4-Isobutyl-phenyl)-ethylamine
MFCD05215266
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
57.59
TPSA
26.02
LogP / Solubility
WLOGP
2.9
MLOGP
2.55
XLogP3
2.8
Consensus LogP
2.75
Log S (ESOL)
-2.91
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
Class (SILICOS-IT)
Poorly 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)
-1.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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