1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine

C12H17ClN2 — CID 106759556

IUPAC1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccccc1NC/C=C/CCl
InChIInChI=1S/C12H17ClN2/c1-15(2)12-8-4-3-7-11(12)14-10-6-5-9-13/h3-8,14H,9-10H2,1-2H3/b6-5+
InChIKeyGFGBICYPVGECNF-AATRIKPKSA-N
MW224.73 g/mol
LogP2.96
Rot. Bonds5

About 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 106759556) has the molecular formula C12H17ClN2 and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID106759556
Molecular FormulaC12H17ClN2
Molecular Weight224.73 g/mol
Exact Mass224.11
IUPAC Name1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccccc1NC/C=C/CCl
InChIInChI=1S/C12H17ClN2/c1-15(2)12-8-4-3-7-11(12)14-10-6-5-9-13/h3-8,14H,9-10H2,1-2H3/b6-5+
InChIKeyGFGBICYPVGECNF-AATRIKPKSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine 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

(E)-4-[2-(dimethylamino)anilino]but-2-enoic acid
CID 106760146
1-N-butyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726650
4-bromo-N-[(E)-4-chlorobut-2-enyl]naphthalen-1-amine
CID 113384488
2-[[2-(dimethylamino)anilino]methyl]phenol
CID 43726496
1-N,2-N,2-N-trimethylbenzene-1,2-diamine
CID 533455
N-[4-[[2-(dimethylamino)anilino]methyl]phenyl]acetamide
CID 43726479
1-N-heptyl-2-N,2-N-dimethylbenzene-1,2-diamine
CID 21311748
3-[[2-(dimethylamino)anilino]methyl]phenol
CID 43726536
2-N-ethyl-2-N-methyl-1-N-prop-2-enylbenzene-1,2-diamine
CID 138644287
1-N-[(2-bromophenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726538
1-N-[(2-fluorophenyl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 43726653
2-N,2-N-dimethyl-1-N-(2-methylidenebutyl)benzene-1,2-diamine
CID 106759620

Frequently Asked Questions

What is the IUPAC name of 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine (CID 106759556) is 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine is CN(C)c1ccccc1NC/C=C/CCl.
What is the InChIKey of 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is GFGBICYPVGECNF-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17ClN2/c1-15(2)12-8-4-3-7-11(12)14-10-6-5-9-13/h3-8,14H,9-10H2,1-2H3/b6-5+.
What are the key properties of 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 224.73 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-4-chlorobut-2-enyl]-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 106759556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).