3-but-3-enyl-4,4-dimethylcyclohexan-1-amine

C12H23N — CID 165491861

IUPAC3-but-3-enyl-4,4-dimethylcyclohexan-1-amine
SMILESC=CCCC1CC(N)CCC1(C)C
InChIInChI=1S/C12H23N/c1-4-5-6-10-9-11(13)7-8-12(10,2)3/h4,10-11H,1,5-9,13H2,2-3H3
InChIKeyXKBWOJSRQQOPHL-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.11
Rot. Bonds3

About 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine

3-but-3-enyl-4,4-dimethylcyclohexan-1-amine (PubChem CID 165491861) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound Name3-but-3-enyl-4,4-dimethylcyclohexan-1-amine
PubChem CID165491861
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name3-but-3-enyl-4,4-dimethylcyclohexan-1-amine
SMILESC=CCCC1CC(N)CCC1(C)C
InChIInChI=1S/C12H23N/c1-4-5-6-10-9-11(13)7-8-12(10,2)3/h4,10-11H,1,5-9,13H2,2-3H3
InChIKeyXKBWOJSRQQOPHL-UHFFFAOYSA-N
XLogP3.11
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine with MolForge

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

Launch Full Analysis

Related Compounds

4,4-dimethyl-3-pent-3-ynylcyclohexan-1-amine
CID 165491863
3-but-3-enyl-3-methylcyclopentan-1-amine
CID 116538762
4-but-3-enylcyclohexan-1-amine
CID 142229592
2-but-3-enyl-1,1,3-trimethylcyclohexane
CID 91050583
(1R)-2,2-dimethylcyclobutan-1-amine
CID 99645727
5-amino-2,2-dimethylcyclohexan-1-ol;hydrochloride
CID 89158271
1,1-dimethyl-2-(2-methylpropyl)cyclobutane
CID 123767451
4-but-3-enyl-1,2-dimethylcyclohexane
CID 59938338
2,4-diethyl-1,1-dimethylcyclohexane
CID 143295937
but-3-enylcyclododecane
CID 54074675
(3R,4R)-4-but-3-enyl-5,5-dimethyl-1-oxaspiro[2.5]octane
CID 100923257
trans-(1R,2R)-1-methyl-2-pent-4-enylcyclopropan-1-ol
CID 68751280

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine?
The IUPAC name of 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine (CID 165491861) is 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine?
The canonical SMILES for 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine is C=CCCC1CC(N)CCC1(C)C.
What is the InChIKey of 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine?
The InChIKey is XKBWOJSRQQOPHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-4-5-6-10-9-11(13)7-8-12(10,2)3/h4,10-11H,1,5-9,13H2,2-3H3.
What are the key properties of 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine?
3-but-3-enyl-4,4-dimethylcyclohexan-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 165491861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).