2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

C13H22ClN3 — CID 112753884

IUPAC2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Cl)cc1NCCC(C)(C)N
InChIInChI=1S/C13H22ClN3/c1-13(2,15)7-8-16-11-9-10(14)5-6-12(11)17(3)4/h5-6,9,16H,7-8,15H2,1-4H3
InChIKeyGQBZXPVSXMZKKL-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.95
Rot. Bonds5

About 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine

2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (PubChem CID 112753884) has the molecular formula C13H22ClN3 and a molecular weight of 255.79 g/mol. Its IUPAC name is 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
PubChem CID112753884
Molecular FormulaC13H22ClN3
Molecular Weight255.79 g/mol
Exact Mass255.15
IUPAC Name2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1ccc(Cl)cc1NCCC(C)(C)N
InChIInChI=1S/C13H22ClN3/c1-13(2,15)7-8-16-11-9-10(14)5-6-12(11)17(3)4/h5-6,9,16H,7-8,15H2,1-4H3
InChIKeyGQBZXPVSXMZKKL-UHFFFAOYSA-N
XLogP2.95
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
CID 115205164
3-amino-N-[5-chloro-2-(dimethylamino)phenyl]-2,2-dimethylpropanamide
CID 113307543
4-chloro-2-N-[(5-ethylthiophen-2-yl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 62344834
4-chloro-2-N-[(2,5-dimethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447088
1-N-(2,4-dichlorophenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 115200543
4-chloro-2-N-[(3,4-difluorophenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 43231688
1-N-(5-chloro-2-methylphenyl)-1-N,3-dimethylbutane-1,3-diamine
CID 117028791
1-N-(3-amino-3-methylbutyl)-4-N,4-N,2-trimethylbenzene-1,4-diamine
CID 112753835
2-chloro-N-[5-chloro-2-(dimethylamino)phenyl]acetamide
CID 3710309
4-chloro-2-N-[(2-ethylphenyl)methyl]-1-N,1-N-dimethylbenzene-1,2-diamine
CID 63447215
2,5-dichloro-N-(3,3-dimethylbutyl)aniline
CID 63418303
5-chloro-N-(3,3-dimethylbutyl)-2-methylaniline
CID 63420169

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine (CID 112753884) is 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is CN(C)c1ccc(Cl)cc1NCCC(C)(C)N.
What is the InChIKey of 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
The InChIKey is GQBZXPVSXMZKKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClN3/c1-13(2,15)7-8-16-11-9-10(14)5-6-12(11)17(3)4/h5-6,9,16H,7-8,15H2,1-4H3.
What are the key properties of 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine?
2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine has a molecular weight of 255.79 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-amino-3-methylbutyl)-4-chloro-1-N,1-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 112753884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).