N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine

C20H33N — CID 64746392

IUPACN-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC(CC(C)(C)C)c2ccccc2)CC1C
InChIInChI=1S/C20H33N/c1-15-11-12-18(13-16(15)2)21-19(14-20(3,4)5)17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,11-14H2,1-5H3
InChIKeyVHFXMYJEIOUIHS-UHFFFAOYSA-N
MW287.49 g/mol
LogP5.58
Rot. Bonds4

About N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine

N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine (PubChem CID 64746392) has the molecular formula C20H33N and a molecular weight of 287.49 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine
PubChem CID64746392
Molecular FormulaC20H33N
Molecular Weight287.49 g/mol
Exact Mass287.26
IUPAC NameN-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(NC(CC(C)(C)C)c2ccccc2)CC1C
InChIInChI=1S/C20H33N/c1-15-11-12-18(13-16(15)2)21-19(14-20(3,4)5)17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,11-14H2,1-5H3
InChIKeyVHFXMYJEIOUIHS-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine (CID 64746392) is N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine is CC1CCC(NC(CC(C)(C)C)c2ccccc2)CC1C.
What is the InChIKey of N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine?
The InChIKey is VHFXMYJEIOUIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N/c1-15-11-12-18(13-16(15)2)21-19(14-20(3,4)5)17-9-7-6-8-10-17/h6-10,15-16,18-19,21H,11-14H2,1-5H3.
What are the key properties of N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine?
N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine has a molecular weight of 287.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-phenylbutyl)-3,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 64746392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).