2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile

C14H12ClN3 — CID 62500403

IUPAC2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1NCc1cccc(N)c1
InChIInChI=1S/C14H12ClN3/c15-13-5-2-6-14(12(13)8-16)18-9-10-3-1-4-11(17)7-10/h1-7,18H,9,17H2
InChIKeyPGPJFXAGDDKYDJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.41
Rot. Bonds3

About 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile

2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile (PubChem CID 62500403) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
PubChem CID62500403
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
SMILESN#Cc1c(Cl)cccc1NCc1cccc(N)c1
InChIInChI=1S/C14H12ClN3/c15-13-5-2-6-14(12(13)8-16)18-9-10-3-1-4-11(17)7-10/h1-7,18H,9,17H2
InChIKeyPGPJFXAGDDKYDJ-UHFFFAOYSA-N
XLogP3.41
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
CID 63083140
2-[(2-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 55079654
3-[(2-amino-3-chloroanilino)methyl]benzonitrile
CID 113458616
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
2-[(3-chlorophenyl)methylamino]-6-methylbenzonitrile
CID 107803129
2-chloro-6-(2H-tetrazol-5-ylmethylamino)benzonitrile
CID 62502767
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
2-chloro-6-[(1-methylpyrazol-4-yl)methylamino]benzonitrile
CID 61361195
2-chloro-6-(furan-2-ylmethylamino)benzonitrile
CID 60678752

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile (CID 62500403) is 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile is N#Cc1c(Cl)cccc1NCc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile?
The InChIKey is PGPJFXAGDDKYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-13-5-2-6-14(12(13)8-16)18-9-10-3-1-4-11(17)7-10/h1-7,18H,9,17H2.
What are the key properties of 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile?
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile has a molecular weight of 257.72 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile is sourced from PubChem (CID 62500403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).