5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine

C8H11ClN2 — CID 18543639

IUPAC5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cc(N)cc(Cl)c1
InChIInChI=1S/C8H11ClN2/c1-11(2)8-4-6(9)3-7(10)5-8/h3-5H,10H2,1-2H3
InChIKeyCNKPBVNYMYYYPA-UHFFFAOYSA-N
MW170.64 g/mol
LogP1.99
Rot. Bonds1

About 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine

5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 18543639) has the molecular formula C8H11ClN2 and a molecular weight of 170.64 g/mol. Its IUPAC name is 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID18543639
Molecular FormulaC8H11ClN2
Molecular Weight170.64 g/mol
Exact Mass170.06
IUPAC Name5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cc(N)cc(Cl)c1
InChIInChI=1S/C8H11ClN2/c1-11(2)8-4-6(9)3-7(10)5-8/h3-5H,10H2,1-2H3
InChIKeyCNKPBVNYMYYYPA-UHFFFAOYSA-N
XLogP1.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.64
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine 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-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine (CID 18543639) is 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cc(N)cc(Cl)c1.
What is the InChIKey of 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is CNKPBVNYMYYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2/c1-11(2)8-4-6(9)3-7(10)5-8/h3-5H,10H2,1-2H3.
What are the key properties of 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine?
5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 170.64 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 18543639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).