[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol

C18H29NO — CID 79137995

IUPAC[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C2(CN)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H29NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9-11,16,20H,5-8,12,19H2,1-4H3
InChIKeyLQKHPGWHFHGHTH-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.88
Rot. Bonds3

About [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol

[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol (PubChem CID 79137995) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol.

Molecular Properties

Compound Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
PubChem CID79137995
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol
SMILESCc1cc(C)cc(C(O)C2(CN)CCC(C)(C)CC2)c1
InChIInChI=1S/C18H29NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9-11,16,20H,5-8,12,19H2,1-4H3
InChIKeyLQKHPGWHFHGHTH-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 ≤ 500275.44
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol?
The IUPAC name of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol (CID 79137995) is [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol.
What is the SMILES notation for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol?
The canonical SMILES for [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol is Cc1cc(C)cc(C(O)C2(CN)CCC(C)(C)CC2)c1.
What is the InChIKey of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol?
The InChIKey is LQKHPGWHFHGHTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-13-9-14(2)11-15(10-13)16(20)18(12-19)7-5-17(3,4)6-8-18/h9-11,16,20H,5-8,12,19H2,1-4H3.
What are the key properties of [1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol?
[1-(aminomethyl)-4,4-dimethylcyclohexyl]-(3,5-dimethylphenyl)methanol has a molecular weight of 275.44 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-dimethylphenyl)methanol is sourced from PubChem (CID 79137995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).