1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol

C19H31NO — CID 80610563

IUPAC1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol
SMILESCc1ccc(C)c(C(C)(O)C2(CN)CCCCCCC2)c1
InChIInChI=1S/C19H31NO/c1-15-9-10-16(2)17(13-15)18(3,21)19(14-20)11-7-5-4-6-8-12-19/h9-10,13,21H,4-8,11-12,14,20H2,1-3H3
InChIKeyLJECTVSLEMBQQU-UHFFFAOYSA-N
MW289.46 g/mol
LogP4.20
Rot. Bonds3

About 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol

1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol (PubChem CID 80610563) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol.

Molecular Properties

Compound Name1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol
PubChem CID80610563
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol
SMILESCc1ccc(C)c(C(C)(O)C2(CN)CCCCCCC2)c1
InChIInChI=1S/C19H31NO/c1-15-9-10-16(2)17(13-15)18(3,21)19(14-20)11-7-5-4-6-8-12-19/h9-10,13,21H,4-8,11-12,14,20H2,1-3H3
InChIKeyLJECTVSLEMBQQU-UHFFFAOYSA-N
XLogP4.20
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol?
The IUPAC name of 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol (CID 80610563) is 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol.
What is the SMILES notation for 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol?
The canonical SMILES for 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol is Cc1ccc(C)c(C(C)(O)C2(CN)CCCCCCC2)c1.
What is the InChIKey of 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol?
The InChIKey is LJECTVSLEMBQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO/c1-15-9-10-16(2)17(13-15)18(3,21)19(14-20)11-7-5-4-6-8-12-19/h9-10,13,21H,4-8,11-12,14,20H2,1-3H3.
What are the key properties of 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol?
1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol has a molecular weight of 289.46 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)cyclooctyl]-1-(2,5-dimethylphenyl)ethanol is sourced from PubChem (CID 80610563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).