3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid

C20H20N2O4 — CID 67712156

IUPAC3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
SMILESCC(N)(Cc1cccc(C#N)c1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H16N2.C4H4O4/c1-16(18,15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)12-17;5-3(6)1-2-4(7)8/h2-10H,11,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFXELQHPVBNRCRR-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.69
Rot. Bonds5

About 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid

3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid (PubChem CID 67712156) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid.

Molecular Properties

Compound Name3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
PubChem CID67712156
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid
SMILESCC(N)(Cc1cccc(C#N)c1)c1ccccc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C16H16N2.C4H4O4/c1-16(18,15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)12-17;5-3(6)1-2-4(7)8/h2-10H,11,18H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFXELQHPVBNRCRR-UHFFFAOYSA-N
XLogP2.69
TPSA124.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide;but-2-enedioic acid
CID 67712194
1-[3-(2-amino-2-phenylpropyl)phenyl]-2-phenylpropan-2-amine
CID 175440072
2-amino-N-[1-(3-cyanophenyl)-2-phenylpropan-2-yl]acetamide
CID 15115334
but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155
(E)-but-2-enedioic acid;2-(3,4-dimethoxyphenyl)-1-phenylpropan-2-amine
CID 19973000
benzyl 2-amino-2-[(3-cyanophenyl)methyl]-3-hydroxypropanoate
CID 69483556
3-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]benzonitrile
CID 62968644
2-(3-cyanophenyl)-2-methylpropanoic acid
CID 22343997
3-(2,2-dimethylbutyl)benzonitrile
CID 89172162
methyl (2S)-3-[(3-cyanophenyl)methoxy]-2-(tritylamino)propanoate
CID 67997896
3-[[(3-cyanophenyl)methyl-methylamino]methyl]benzoic acid
CID 62970028
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid?
The IUPAC name of 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid (CID 67712156) is 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid.
What is the SMILES notation for 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid?
The canonical SMILES for 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid is CC(N)(Cc1cccc(C#N)c1)c1ccccc1.O=C(O)C=CC(=O)O.
What is the InChIKey of 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid?
The InChIKey is FXELQHPVBNRCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2.C4H4O4/c1-16(18,15-8-3-2-4-9-15)11-13-6-5-7-14(10-13)12-17;5-3(6)1-2-4(7)8/h2-10H,11,18H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid?
3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid has a molecular weight of 352.39 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-2-phenylpropyl)benzonitrile;but-2-enedioic acid is sourced from PubChem (CID 67712156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).