1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol

C18H29NO2 — CID 79125167

IUPAC1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(C)(O)C2(CN)CCC(C)(C)CC2)cc1
InChIInChI=1S/C18H29NO2/c1-16(2)9-11-18(13-19,12-10-16)17(3,20)14-5-7-15(21-4)8-6-14/h5-8,20H,9-13,19H2,1-4H3
InChIKeyVXAJTDXTYFSZOF-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.45
Rot. Bonds4

About 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol

1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol (PubChem CID 79125167) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol
PubChem CID79125167
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol
SMILESCOc1ccc(C(C)(O)C2(CN)CCC(C)(C)CC2)cc1
InChIInChI=1S/C18H29NO2/c1-16(2)9-11-18(13-19,12-10-16)17(3,20)14-5-7-15(21-4)8-6-14/h5-8,20H,9-13,19H2,1-4H3
InChIKeyVXAJTDXTYFSZOF-UHFFFAOYSA-N
XLogP3.45
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(aminomethyl)-3-ethylcyclohexyl]-1-(4-methoxyphenyl)ethanol
CID 79125169
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-bromo-2-chlorophenyl)ethanol
CID 82775704
2-(4-methoxyphenyl)butan-2-ol
CID 10307904
1-[1-(aminomethyl)cyclopentyl]-1-(3-fluorophenyl)ethanol
CID 79128874
1-[1-(aminomethyl)cyclobutyl]-1-(2-methoxyphenyl)ethanol
CID 79128526
4-amino-3,3-difluoro-2-(4-methoxyphenyl)butan-2-ol
CID 105489048
1-(aminomethyl)-N-(4-methoxyphenyl)-4,4-dimethylcycloheptan-1-amine
CID 65385792
1-azabicyclo[2.2.2]octan-4-yl-bis(4-methoxyphenyl)methanol
CID 68961638
2-(hydroxymethyl)-2-(4-methoxyphenyl)propane-1,3-diol
CID 175668445
1-(cyclopropylamino)-2-(4-methoxyphenyl)propan-2-ol
CID 62773017
4-cyclopentyl-2-(4-methoxyphenyl)butan-2-ol
CID 114191696
1-[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-1-(3-fluorophenyl)ethanol
CID 79125136

Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol (CID 79125167) is 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol is COc1ccc(C(C)(O)C2(CN)CCC(C)(C)CC2)cc1.
What is the InChIKey of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol?
The InChIKey is VXAJTDXTYFSZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-16(2)9-11-18(13-19,12-10-16)17(3,20)14-5-7-15(21-4)8-6-14/h5-8,20H,9-13,19H2,1-4H3.
What are the key properties of 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol?
1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol has a molecular weight of 291.44 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4,4-dimethylcyclohexyl]-1-(4-methoxyphenyl)ethanol is sourced from PubChem (CID 79125167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).