N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine

C20H39N — CID 59426593

IUPACN-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
SMILESCCC(C)NC1CCC(CC2CCC(C)C(C)C2)CC1C
InChIInChI=1S/C20H39N/c1-6-17(5)21-20-10-9-19(12-16(20)4)13-18-8-7-14(2)15(3)11-18/h14-21H,6-13H2,1-5H3
InChIKeyKIMLNPSVVFXJDE-UHFFFAOYSA-N
MW293.54 g/mol
LogP5.64
Rot. Bonds5

About N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine

N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine (PubChem CID 59426593) has the molecular formula C20H39N and a molecular weight of 293.54 g/mol. Its IUPAC name is N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
PubChem CID59426593
Molecular FormulaC20H39N
Molecular Weight293.54 g/mol
Exact Mass293.31
IUPAC NameN-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine
SMILESCCC(C)NC1CCC(CC2CCC(C)C(C)C2)CC1C
InChIInChI=1S/C20H39N/c1-6-17(5)21-20-10-9-19(12-16(20)4)13-18-8-7-14(2)15(3)11-18/h14-21H,6-13H2,1-5H3
InChIKeyKIMLNPSVVFXJDE-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine?
The IUPAC name of N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine (CID 59426593) is N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine?
The canonical SMILES for N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine is CCC(C)NC1CCC(CC2CCC(C)C(C)C2)CC1C.
What is the InChIKey of N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine?
The InChIKey is KIMLNPSVVFXJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-6-17(5)21-20-10-9-19(12-16(20)4)13-18-8-7-14(2)15(3)11-18/h14-21H,6-13H2,1-5H3.
What are the key properties of N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine?
N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine has a molecular weight of 293.54 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-[(3,4-dimethylcyclohexyl)methyl]-2-methylcyclohexan-1-amine is sourced from PubChem (CID 59426593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).