N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine

C12H23N — CID 123239526

IUPACN-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine
SMILESCCC(C)NCC1=CCC(C)CC1
InChIInChI=1S/C12H23N/c1-4-11(3)13-9-12-7-5-10(2)6-8-12/h7,10-11,13H,4-6,8-9H2,1-3H3
InChIKeyGIBOTXQRMPJPCQ-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.12
Rot. Bonds4

About N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine

N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine (PubChem CID 123239526) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine
PubChem CID123239526
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine
SMILESCCC(C)NCC1=CCC(C)CC1
InChIInChI=1S/C12H23N/c1-4-11(3)13-9-12-7-5-10(2)6-8-12/h7,10-11,13H,4-6,8-9H2,1-3H3
InChIKeyGIBOTXQRMPJPCQ-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine?
The IUPAC name of N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine (CID 123239526) is N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine.
What is the SMILES notation for N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine?
The canonical SMILES for N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine is CCC(C)NCC1=CCC(C)CC1.
What is the InChIKey of N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine?
The InChIKey is GIBOTXQRMPJPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-11(3)13-9-12-7-5-10(2)6-8-12/h7,10-11,13H,4-6,8-9H2,1-3H3.
What are the key properties of N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine?
N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine has a molecular weight of 181.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylcyclohexen-1-yl)methyl]butan-2-amine is sourced from PubChem (CID 123239526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).