[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol

C18H33NO — CID 103277864

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
SMILESCC1=CC(C)CC(C(O)C2(CN)CCC(C)(C)CC2)C1
InChIInChI=1S/C18H33NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9,13,15-16,20H,5-8,10-12,19H2,1-4H3
InChIKeyCTSHVBPLIJDUIT-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.88
Rot. Bonds3

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol (PubChem CID 103277864) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
PubChem CID103277864
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol
SMILESCC1=CC(C)CC(C(O)C2(CN)CCC(C)(C)CC2)C1
InChIInChI=1S/C18H33NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9,13,15-16,20H,5-8,10-12,19H2,1-4H3
InChIKeyCTSHVBPLIJDUIT-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.88
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)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol (CID 103277864) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol is CC1=CC(C)CC(C(O)C2(CN)CCC(C)(C)CC2)C1.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
The InChIKey is CTSHVBPLIJDUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9,13,15-16,20H,5-8,10-12,19H2,1-4H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol has a molecular weight of 279.47 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylcyclohex-3-en-1-yl)methanol is sourced from PubChem (CID 103277864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).