4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine

C12H19ClN2 — CID 63982027

IUPAC4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(C)(C)N(C)c1ccc(Cl)cc1N
InChIInChI=1S/C12H19ClN2/c1-5-12(2,3)15(4)11-7-6-9(13)8-10(11)14/h6-8H,5,14H2,1-4H3
InChIKeyKHAGYTXWKDVFHY-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.55
Rot. Bonds3

About 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine

4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine (PubChem CID 63982027) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
PubChem CID63982027
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
SMILESCCC(C)(C)N(C)c1ccc(Cl)cc1N
InChIInChI=1S/C12H19ClN2/c1-5-12(2,3)15(4)11-7-6-9(13)8-10(11)14/h6-8H,5,14H2,1-4H3
InChIKeyKHAGYTXWKDVFHY-UHFFFAOYSA-N
XLogP3.55
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-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

4-fluoro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63981611
2-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63981395
5-chloro-N'-hydroxy-2-[methyl(2-methylbutan-2-yl)amino]benzenecarboximidamide
CID 77014178
4-chloro-N-methyl-N-(2-methylbutan-2-yl)-2-(propylaminomethyl)aniline
CID 114851544
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63982369
4-ethoxy-5-fluoro-2-N-methyl-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 63981601
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992
(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 78955161
2-(1-aminoethyl)-4-bromo-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 82968527
4-chloro-1-N-[(2-fluorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 43577989
4-chloro-2-hydroxy-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 63957648

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine (CID 63982027) is 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine is CCC(C)(C)N(C)c1ccc(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine?
The InChIKey is KHAGYTXWKDVFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-5-12(2,3)15(4)11-7-6-9(13)8-10(11)14/h6-8H,5,14H2,1-4H3.
What are the key properties of 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine?
4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 63982027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).