5-chloro-5-methylcyclohexa-1,3-dien-1-amine

C7H10ClN — CID 70581445

IUPAC5-chloro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)C=CC=C(N)C1
InChIInChI=1S/C7H10ClN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3
InChIKeyBUMVNQUUYREJRU-UHFFFAOYSA-N
MW143.62 g/mol
LogP1.79
Rot. Bonds

About 5-chloro-5-methylcyclohexa-1,3-dien-1-amine

5-chloro-5-methylcyclohexa-1,3-dien-1-amine (PubChem CID 70581445) has the molecular formula C7H10ClN and a molecular weight of 143.62 g/mol. Its IUPAC name is 5-chloro-5-methylcyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name5-chloro-5-methylcyclohexa-1,3-dien-1-amine
PubChem CID70581445
Molecular FormulaC7H10ClN
Molecular Weight143.62 g/mol
Exact Mass143.05
IUPAC Name5-chloro-5-methylcyclohexa-1,3-dien-1-amine
SMILESCC1(Cl)C=CC=C(N)C1
InChIInChI=1S/C7H10ClN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3
InChIKeyBUMVNQUUYREJRU-UHFFFAOYSA-N
XLogP1.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.62
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-chloro-5-methylcyclohexa-1,3-dien-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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-5-methylcyclohexa-1,3-dien-1-amine?
The IUPAC name of 5-chloro-5-methylcyclohexa-1,3-dien-1-amine (CID 70581445) is 5-chloro-5-methylcyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 5-chloro-5-methylcyclohexa-1,3-dien-1-amine?
The canonical SMILES for 5-chloro-5-methylcyclohexa-1,3-dien-1-amine is CC1(Cl)C=CC=C(N)C1.
What is the InChIKey of 5-chloro-5-methylcyclohexa-1,3-dien-1-amine?
The InChIKey is BUMVNQUUYREJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN/c1-7(8)4-2-3-6(9)5-7/h2-4H,5,9H2,1H3.
What are the key properties of 5-chloro-5-methylcyclohexa-1,3-dien-1-amine?
5-chloro-5-methylcyclohexa-1,3-dien-1-amine has a molecular weight of 143.62 g/mol, XLogP of 1.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-5-methylcyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 70581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).