1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine

C20H33N — CID 63407683

IUPAC1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CC(N)(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C20H33N/c1-15-11-19(5,6)14-20(21,12-15)13-16-7-9-17(10-8-16)18(2,3)4/h7-10,15H,11-14,21H2,1-6H3
InChIKeyWOJJSGRRCAUUAL-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.07
Rot. Bonds2

About 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine

1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine (PubChem CID 63407683) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
PubChem CID63407683
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC Name1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CC(N)(Cc2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C20H33N/c1-15-11-19(5,6)14-20(21,12-15)13-16-7-9-17(10-8-16)18(2,3)4/h7-10,15H,11-14,21H2,1-6H3
InChIKeyWOJJSGRRCAUUAL-UHFFFAOYSA-N
XLogP5.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The IUPAC name of 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine (CID 63407683) is 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine is CC1CC(C)(C)CC(N)(Cc2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
The InChIKey is WOJJSGRRCAUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-15-11-19(5,6)14-20(21,12-15)13-16-7-9-17(10-8-16)18(2,3)4/h7-10,15H,11-14,21H2,1-6H3.
What are the key properties of 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine?
1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine has a molecular weight of 287.49 g/mol, XLogP of 5.07, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-tert-butylphenyl)methyl]-3,3,5-trimethylcyclohexan-1-amine is sourced from PubChem (CID 63407683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).