4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine

C12H19ClN2 — CID 115469039

IUPAC4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
SMILESCC(C)C(C)CNc1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2/c1-8(2)9(3)7-15-12-6-10(13)4-5-11(12)14/h4-6,8-9,15H,7,14H2,1-3H3
InChIKeyFTPOQFLXMKFFSH-UHFFFAOYSA-N
MW226.75 g/mol
LogP3.63
Rot. Bonds4

About 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine

4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine (PubChem CID 115469039) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
PubChem CID115469039
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine
SMILESCC(C)C(C)CNc1cc(Cl)ccc1N
InChIInChI=1S/C12H19ClN2/c1-8(2)9(3)7-15-12-6-10(13)4-5-11(12)14/h4-6,8-9,15H,7,14H2,1-3H3
InChIKeyFTPOQFLXMKFFSH-UHFFFAOYSA-N
XLogP3.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-(2,2-difluoroethyl)benzene-1,2-diamine
CID 115469180
1-(2-amino-5-chloroanilino)-4-methylpentan-2-ol
CID 107151018
4-chloro-2-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 11254350
2-N-(2,3-dimethylbutyl)-4-fluoro-5-iodobenzene-1,2-diamine
CID 66101509
2-amino-4-chloro-N-(2,3-dimethylbutyl)benzenesulfonamide
CID 64569599
4-N-(2,3-dimethylbutyl)benzene-1,2,4-triamine
CID 106750890
1-(2-amino-4-chloroanilino)propan-2-ol
CID 15932693
4-chloro-2-N-[2-(3-methylbutoxy)ethyl]benzene-1,2-diamine
CID 113315721
3-(2-amino-5-chloroanilino)propan-1-ol
CID 20506299
4-chloro-2-N-(cyclopropylmethyl)benzene-1,2-diamine
CID 115468475
3-[(2-amino-5-chloroanilino)methyl]pentan-3-ol
CID 115469059
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine (CID 115469039) is 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine is CC(C)C(C)CNc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine?
The InChIKey is FTPOQFLXMKFFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-8(2)9(3)7-15-12-6-10(13)4-5-11(12)14/h4-6,8-9,15H,7,14H2,1-3H3.
What are the key properties of 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine?
4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-(2,3-dimethylbutyl)benzene-1,2-diamine is sourced from PubChem (CID 115469039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).