2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile

C16H15N3O2 — CID 84817247

IUPAC2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCC(NC(C#N)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(13-6-3-2-4-7-13)18-16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,12,16,18H,1H3
InChIKeyAKWDDIDJOHJUMA-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.51
Rot. Bonds5

About 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile

2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile (PubChem CID 84817247) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
PubChem CID84817247
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile
SMILESCC(NC(C#N)c1cccc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(13-6-3-2-4-7-13)18-16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,12,16,18H,1H3
InChIKeyAKWDDIDJOHJUMA-UHFFFAOYSA-N
XLogP3.51
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.51
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

N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
2-(butylamino)-2-(3-nitrophenyl)acetonitrile
CID 84816583
2-(5-nitrothiophen-2-yl)-2-(1-phenylethylamino)acetonitrile
CID 84817252
5-nitro-2-[[(1R)-1-phenylethyl]amino]benzonitrile
CID 7922994
1-(1-fluoroethyl)-3-nitrobenzene
CID 139245530
3-methyl-2-(3-nitrophenyl)pentanenitrile
CID 103193900
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(2S)-2-[1-(4-nitrophenyl)ethylamino]-2-phenylethanol
CID 103784100
3-ethyl-N-[1-(3-nitrophenyl)ethyl]pentan-2-amine
CID 63842993
2-(3-nitrophenyl)-2-(pyridin-4-ylmethylamino)acetonitrile
CID 84817155
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile?
The IUPAC name of 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile (CID 84817247) is 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile.
What is the SMILES notation for 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile?
The canonical SMILES for 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile is CC(NC(C#N)c1cccc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile?
The InChIKey is AKWDDIDJOHJUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12(13-6-3-2-4-7-13)18-16(11-17)14-8-5-9-15(10-14)19(20)21/h2-10,12,16,18H,1H3.
What are the key properties of 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile?
2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile has a molecular weight of 281.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-2-(1-phenylethylamino)acetonitrile is sourced from PubChem (CID 84817247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).