[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol

C17H26ClNO2 — CID 79123439

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2(CN)CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO2/c1-16(2)6-8-17(11-19,9-7-16)15(20)12-4-5-14(21-3)13(18)10-12/h4-5,10,15,20H,6-9,11,19H2,1-3H3
InChIKeyPZISOBWRKNUKON-UHFFFAOYSA-N
MW311.85 g/mol
LogP3.93
Rot. Bonds4

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol (PubChem CID 79123439) has the molecular formula C17H26ClNO2 and a molecular weight of 311.85 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol
PubChem CID79123439
Molecular FormulaC17H26ClNO2
Molecular Weight311.85 g/mol
Exact Mass311.17
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol
SMILESCOc1ccc(C(O)C2(CN)CCC(C)(C)CC2)cc1Cl
InChIInChI=1S/C17H26ClNO2/c1-16(2)6-8-17(11-19,9-7-16)15(20)12-4-5-14(21-3)13(18)10-12/h4-5,10,15,20H,6-9,11,19H2,1-3H3
InChIKeyPZISOBWRKNUKON-UHFFFAOYSA-N
XLogP3.93
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.85
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(aminomethyl)cyclopropyl]-(3-chloro-4-methoxyphenyl)methanamine
CID 116943351
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-chlorophenyl)methanol
CID 79134995
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(4-fluoro-3-methylphenyl)methanol
CID 79138278
[1-(aminomethyl)-4-ethylcyclohexyl]-(3-bromo-4-methoxyphenyl)methanol
CID 79126161
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
CID 79137995
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-ethoxyphenyl)methanol
CID 79126025
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-thiophen-3-ylmethanol
CID 79135088
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
[1-(aminomethyl)cyclobutyl]-(3-bromo-4-chlorophenyl)methanol
CID 83241184
[4-(aminomethyl)oxan-4-yl]-(3-chloro-4-fluorophenyl)methanol
CID 81156337
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-(3-bromo-4-chlorophenyl)methanol
CID 83233725
(2R)-2-amino-2-(3-chloro-4-methoxyphenyl)ethanol
CID 42579768

Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol (CID 79123439) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol is COc1ccc(C(O)C2(CN)CCC(C)(C)CC2)cc1Cl.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol?
The InChIKey is PZISOBWRKNUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO2/c1-16(2)6-8-17(11-19,9-7-16)15(20)12-4-5-14(21-3)13(18)10-12/h4-5,10,15,20H,6-9,11,19H2,1-3H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol has a molecular weight of 311.85 g/mol, XLogP of 3.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3-chloro-4-methoxyphenyl)methanol is sourced from PubChem (CID 79123439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).