4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile

C13H14N4 — CID 115127301

IUPAC4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cc[nH]c1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H14N4/c1-17(9-11-4-5-16-8-11)13-6-10(7-14)2-3-12(13)15/h2-6,8,16H,9,15H2,1H3
InChIKeyPWZVJZCOKKJDID-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.10
Rot. Bonds3

About 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile

4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile (PubChem CID 115127301) has the molecular formula C13H14N4 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
PubChem CID115127301
Molecular FormulaC13H14N4
Molecular Weight226.28 g/mol
Exact Mass226.12
IUPAC Name4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
SMILESCN(Cc1cc[nH]c1)c1cc(C#N)ccc1N
InChIInChI=1S/C13H14N4/c1-17(9-11-4-5-16-8-11)13-6-10(7-14)2-3-12(13)15/h2-6,8,16H,9,15H2,1H3
InChIKeyPWZVJZCOKKJDID-UHFFFAOYSA-N
XLogP2.10
TPSA68.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile 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-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 104711488
4-chloro-1-N-methyl-1-N-(1H-pyrrol-3-ylmethyl)benzene-1,2-diamine
CID 115125243
3-[(2-amino-5-chloro-N-methylanilino)methyl]benzonitrile
CID 115468933
4-amino-3-[(5-bromothiophen-2-yl)methyl-methylamino]benzonitrile
CID 115127299
4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl-[(6-methyl-2-pyridinyl)methyl]amino]benzonitrile
CID 104712146
3-amino-4-[(4-bromophenyl)methyl-methylamino]benzonitrile
CID 61415342
3-amino-4-[methyl(1H-pyrrol-3-ylmethyl)amino]benzoic acid
CID 115127624
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile (CID 115127301) is 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile is CN(Cc1cc[nH]c1)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile?
The InChIKey is PWZVJZCOKKJDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4/c1-17(9-11-4-5-16-8-11)13-6-10(7-14)2-3-12(13)15/h2-6,8,16H,9,15H2,1H3.
What are the key properties of 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile?
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 115127301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).