3-[1-(3-nitrophenyl)ethylamino]benzonitrile

C15H13N3O2 — CID 43180652

IUPAC3-[1-(3-nitrophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-14-6-2-4-12(8-14)10-16/h2-9,11,17H,1H3
InChIKeyMGTPYYPFAYXTKC-UHFFFAOYSA-N
MW267.29 g/mol
LogP3.64
Rot. Bonds4

About 3-[1-(3-nitrophenyl)ethylamino]benzonitrile

3-[1-(3-nitrophenyl)ethylamino]benzonitrile (PubChem CID 43180652) has the molecular formula C15H13N3O2 and a molecular weight of 267.29 g/mol. Its IUPAC name is 3-[1-(3-nitrophenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-[1-(3-nitrophenyl)ethylamino]benzonitrile
PubChem CID43180652
Molecular FormulaC15H13N3O2
Molecular Weight267.29 g/mol
Exact Mass267.10
IUPAC Name3-[1-(3-nitrophenyl)ethylamino]benzonitrile
SMILESCC(Nc1cccc(C#N)c1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H13N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-14-6-2-4-12(8-14)10-16/h2-9,11,17H,1H3
InChIKeyMGTPYYPFAYXTKC-UHFFFAOYSA-N
XLogP3.64
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.29
LogP ≤ 53.64
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

3-[1-(3-cyanoanilino)ethyl]benzonitrile
CID 43762552
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
4-chloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081425
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
N-[1-(3-nitrophenyl)ethyl]pyrimidin-5-amine
CID 107588093
3-iodo-4-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43226906
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 43297372
3-[1-[(3-chloro-5-nitro-2-pyridinyl)amino]ethyl]benzonitrile
CID 133333171
4-bromo-3,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 107572088
3-[1-(3,4-dichlorophenyl)ethylamino]benzonitrile
CID 43106768

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-nitrophenyl)ethylamino]benzonitrile?
The IUPAC name of 3-[1-(3-nitrophenyl)ethylamino]benzonitrile (CID 43180652) is 3-[1-(3-nitrophenyl)ethylamino]benzonitrile.
What is the SMILES notation for 3-[1-(3-nitrophenyl)ethylamino]benzonitrile?
The canonical SMILES for 3-[1-(3-nitrophenyl)ethylamino]benzonitrile is CC(Nc1cccc(C#N)c1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-[1-(3-nitrophenyl)ethylamino]benzonitrile?
The InChIKey is MGTPYYPFAYXTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O2/c1-11(13-5-3-7-15(9-13)18(19)20)17-14-6-2-4-12(8-14)10-16/h2-9,11,17H,1H3.
What are the key properties of 3-[1-(3-nitrophenyl)ethylamino]benzonitrile?
3-[1-(3-nitrophenyl)ethylamino]benzonitrile has a molecular weight of 267.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-nitrophenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43180652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).