4-nitro-3-(2-phenylpropylamino)benzonitrile

C16H15N3O2 — CID 104713844

IUPAC4-nitro-3-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(14-5-3-2-4-6-14)11-18-15-9-13(10-17)7-8-16(15)19(20)21/h2-9,12,18H,11H2,1H3
InChIKeyHVQWICGWSMDJEQ-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.68
Rot. Bonds5

About 4-nitro-3-(2-phenylpropylamino)benzonitrile

4-nitro-3-(2-phenylpropylamino)benzonitrile (PubChem CID 104713844) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-nitro-3-(2-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name4-nitro-3-(2-phenylpropylamino)benzonitrile
PubChem CID104713844
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name4-nitro-3-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(14-5-3-2-4-6-14)11-18-15-9-13(10-17)7-8-16(15)19(20)21/h2-9,12,18H,11H2,1H3
InChIKeyHVQWICGWSMDJEQ-UHFFFAOYSA-N
XLogP3.68
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
3-bromo-4-(2-phenylpropylamino)benzonitrile
CID 43722644
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
2-(5-cyano-2-nitroanilino)-N-propan-2-ylacetamide
CID 104713474
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
2,4-difluoro-5-nitro-N-(2-phenylpropyl)aniline
CID 43725067
4-nitro-3-(propylamino)benzonitrile
CID 115763494
3-[(2-ethyl-4-hydroxybutyl)amino]-4-nitrobenzonitrile
CID 104713774
3-[(2-amino-2-methylpropyl)amino]-4-nitrobenzonitrile
CID 104713971
3-[2-(N-methylanilino)ethylamino]-4-nitrobenzonitrile
CID 133478637
N-methyl-3-nitro-4-[[(2S)-2-phenylpropyl]amino]benzenesulfonamide
CID 9110074
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-(2-phenylpropylamino)benzonitrile?
The IUPAC name of 4-nitro-3-(2-phenylpropylamino)benzonitrile (CID 104713844) is 4-nitro-3-(2-phenylpropylamino)benzonitrile.
What is the SMILES notation for 4-nitro-3-(2-phenylpropylamino)benzonitrile?
The canonical SMILES for 4-nitro-3-(2-phenylpropylamino)benzonitrile is CC(CNc1cc(C#N)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-nitro-3-(2-phenylpropylamino)benzonitrile?
The InChIKey is HVQWICGWSMDJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12(14-5-3-2-4-6-14)11-18-15-9-13(10-17)7-8-16(15)19(20)21/h2-9,12,18H,11H2,1H3.
What are the key properties of 4-nitro-3-(2-phenylpropylamino)benzonitrile?
4-nitro-3-(2-phenylpropylamino)benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-(2-phenylpropylamino)benzonitrile is sourced from PubChem (CID 104713844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).