3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile

C14H12N4O2 — CID 116650491

IUPAC3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccc(N)cc2)c1
InChIInChI=1S/C14H12N4O2/c15-8-11-3-6-14(18(19)20)13(7-11)17-9-10-1-4-12(16)5-2-10/h1-7,17H,9,16H2
InChIKeyCESXYIKETXMBDG-UHFFFAOYSA-N
MW268.28 g/mol
LogP2.66
Rot. Bonds4

About 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile

3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile (PubChem CID 116650491) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
PubChem CID116650491
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(NCc2ccc(N)cc2)c1
InChIInChI=1S/C14H12N4O2/c15-8-11-3-6-14(18(19)20)13(7-11)17-9-10-1-4-12(16)5-2-10/h1-7,17H,9,16H2
InChIKeyCESXYIKETXMBDG-UHFFFAOYSA-N
XLogP2.66
TPSA104.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4-aminophenyl)ethylamino]-4-nitrobenzonitrile
CID 104713885
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
[4-[(5-cyano-2-nitroanilino)methyl]phenyl]urea
CID 133478977
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[[(E)-4-aminobut-2-enyl]amino]-4-nitrobenzonitrile
CID 104713993
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
6-[(4-aminophenyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103472658
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-nitro-3-(propylamino)benzonitrile
CID 115763494
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile?
The IUPAC name of 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile (CID 116650491) is 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile?
The canonical SMILES for 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(NCc2ccc(N)cc2)c1.
What is the InChIKey of 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile?
The InChIKey is CESXYIKETXMBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c15-8-11-3-6-14(18(19)20)13(7-11)17-9-10-1-4-12(16)5-2-10/h1-7,17H,9,16H2.
What are the key properties of 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile?
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile has a molecular weight of 268.28 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile is sourced from PubChem (CID 116650491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).