1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol

C17H27NO — CID 79134930

IUPAC1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(C(C)(O)C2(CN)CCC(C)C2)cc1C
InChIInChI=1S/C17H27NO/c1-12-7-8-17(10-12,11-18)16(4,19)15-6-5-13(2)14(3)9-15/h5-6,9,12,19H,7-8,10-11,18H2,1-4H3
InChIKeyNCVWBSZECLSHOD-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.28
Rot. Bonds3

About 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol

1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol (PubChem CID 79134930) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol
PubChem CID79134930
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol
SMILESCc1ccc(C(C)(O)C2(CN)CCC(C)C2)cc1C
InChIInChI=1S/C17H27NO/c1-12-7-8-17(10-12,11-18)16(4,19)15-6-5-13(2)14(3)9-15/h5-6,9,12,19H,7-8,10-11,18H2,1-4H3
InChIKeyNCVWBSZECLSHOD-UHFFFAOYSA-N
XLogP3.28
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol (CID 79134930) is 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol is Cc1ccc(C(C)(O)C2(CN)CCC(C)C2)cc1C.
What is the InChIKey of 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol?
The InChIKey is NCVWBSZECLSHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-12-7-8-17(10-12,11-18)16(4,19)15-6-5-13(2)14(3)9-15/h5-6,9,12,19H,7-8,10-11,18H2,1-4H3.
What are the key properties of 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol?
1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol has a molecular weight of 261.41 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-3-methylcyclopentyl]-1-(3,4-dimethylphenyl)ethanol is sourced from PubChem (CID 79134930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).