[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol

C17H31NO — CID 79138200

IUPAC[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C17H31NO/c1-13(2)14-8-10-17(12-18,11-9-14)16(19)15-6-4-3-5-7-15/h3-4,13-16,19H,5-12,18H2,1-2H3
InChIKeyVICPKHIXEOCLDN-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.49
Rot. Bonds4

About [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol

[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol (PubChem CID 79138200) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol
PubChem CID79138200
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC Name[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol
SMILESCC(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1
InChIInChI=1S/C17H31NO/c1-13(2)14-8-10-17(12-18,11-9-14)16(19)15-6-4-3-5-7-15/h3-4,13-16,19H,5-12,18H2,1-2H3
InChIKeyVICPKHIXEOCLDN-UHFFFAOYSA-N
XLogP3.49
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The IUPAC name of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol (CID 79138200) is [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol.
What is the SMILES notation for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The canonical SMILES for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol is CC(C)C1CCC(CN)(C(O)C2CC=CCC2)CC1.
What is the InChIKey of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
The InChIKey is VICPKHIXEOCLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-13(2)14-8-10-17(12-18,11-9-14)16(19)15-6-4-3-5-7-15/h3-4,13-16,19H,5-12,18H2,1-2H3.
What are the key properties of [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol?
[1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol has a molecular weight of 265.44 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4-propan-2-ylcyclohexyl]-cyclohex-3-en-1-ylmethanol is sourced from PubChem (CID 79138200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).