2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile

C14H12ClN3 — CID 63083140

IUPAC2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc(N)c1
InChIInChI=1S/C14H12ClN3/c15-12-5-4-11(8-16)14(7-12)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2
InChIKeyIPLBTRDLMFQVPG-UHFFFAOYSA-N
MW257.72 g/mol
LogP3.41
Rot. Bonds3

About 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile

2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile (PubChem CID 63083140) has the molecular formula C14H12ClN3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
PubChem CID63083140
Molecular FormulaC14H12ClN3
Molecular Weight257.72 g/mol
Exact Mass257.07
IUPAC Name2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCc1cccc(N)c1
InChIInChI=1S/C14H12ClN3/c15-12-5-4-11(8-16)14(7-12)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2
InChIKeyIPLBTRDLMFQVPG-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-(benzylamino)-4-chlorobenzonitrile
CID 43681577
N-[(3-aminophenyl)methyl]-5-chloro-2-methylaniline
CID 83960754
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[(3-aminophenyl)methylamino]-6-chlorobenzonitrile
CID 62500403
2-[(3-aminophenyl)methylamino]-5-fluorobenzonitrile
CID 63674317
4-chloro-2-[(2-hydroxyphenyl)methylamino]benzonitrile
CID 43681545
4-chloro-2-[(2,3-dihydroxyphenyl)methylamino]benzonitrile
CID 61319496
2-[(3-aminophenyl)methylamino]-5-chlorobenzamide
CID 62500264
2-[(5-bromothiophen-3-yl)methylamino]-4-chlorobenzonitrile
CID 43681682
4-chloro-2-(thiophen-2-ylmethylamino)benzonitrile
CID 43681526
3-[(4-amino-2-chloroanilino)methyl]benzonitrile
CID 62312004
4-chloro-2-[(5-fluoro-3-pyridinyl)methylamino]benzonitrile
CID 114084238

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile?
The IUPAC name of 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile (CID 63083140) is 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1NCc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile?
The InChIKey is IPLBTRDLMFQVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3/c15-12-5-4-11(8-16)14(7-12)18-9-10-2-1-3-13(17)6-10/h1-7,18H,9,17H2.
What are the key properties of 2-[(3-aminophenyl)methylamino]-4-chlorobenzonitrile?
2-[(3-aminophenyl)methylamino]-4-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]-4-chlorobenzonitrile is sourced from PubChem (CID 63083140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).