4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine

C12H14ClN3 — CID 115125243

IUPAC4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cc[nH]c1)c1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3/c1-16(8-9-4-5-15-7-9)12-3-2-10(13)6-11(12)14/h2-7,15H,8,14H2,1H3
InChIKeyYNSUYBMEYDGWQE-UHFFFAOYSA-N
MW235.72 g/mol
LogP2.89
Rot. Bonds3

About 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine

4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine (PubChem CID 115125243) has the molecular formula C12H14ClN3 and a molecular weight of 235.72 g/mol. Its IUPAC name is 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine
PubChem CID115125243
Molecular FormulaC12H14ClN3
Molecular Weight235.72 g/mol
Exact Mass235.09
IUPAC Name4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine
SMILESCN(Cc1cc[nH]c1)c1ccc(Cl)cc1N
InChIInChI=1S/C12H14ClN3/c1-16(8-9-4-5-15-7-9)12-3-2-10(13)6-11(12)14/h2-7,15H,8,14H2,1H3
InChIKeyYNSUYBMEYDGWQE-UHFFFAOYSA-N
XLogP2.89
TPSA45.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.72
LogP ≤ 52.89
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

3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N-methylbenzene-1,2-diamine
CID 61414834
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301
1-N,4-dimethyl-1-N-[2-(1H-pyrrol-3-yl)ethyl]benzene-1,2-diamine
CID 115125150
4-chloro-1-N-[2-(dimethylamino)ethyl]-1-N-methylbenzene-1,2-diamine
CID 63695139
1-N-[(4-chlorophenyl)methyl]-4-fluoro-1-N,5-dimethylbenzene-1,2-diamine
CID 103590061
4-chloro-1-N-[(2-fluorophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 43577989
4-chloro-1-N-methyl-1-N-[(3-methylthiophen-2-yl)methyl]benzene-1,2-diamine
CID 115125246
3-amino-4-[(4-chlorophenyl)methyl-methylamino]benzamide
CID 61415166
4-N-[(4-chlorophenyl)methyl]-4-N-methylpyridine-3,4-diamine
CID 61357479
2-(2-aminoethyl)-4-chloro-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 114861541
5-N-[(4-chlorophenyl)methyl]-5-N,2-dimethyl-1,3-benzothiazole-5,6-diamine
CID 63402580

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine (CID 115125243) is 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine is CN(Cc1cc[nH]c1)c1ccc(Cl)cc1N.
What is the InChIKey of 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is YNSUYBMEYDGWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3/c1-16(8-9-4-5-15-7-9)12-3-2-10(13)6-11(12)14/h2-7,15H,8,14H2,1H3.
What are the key properties of 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine?
4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 235.72 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 115125243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).