2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile

C16H14N2O — CID 150702449

IUPAC2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile
SMILESN#CCc1cccc(CN)c1C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O/c17-10-9-12-7-4-8-14(11-18)15(12)16(19)13-5-2-1-3-6-13/h1-8H,9,11,18H2
InChIKeyJMDZZBYIMAIKPN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.44
Rot. Bonds4

About 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile

2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile (PubChem CID 150702449) has the molecular formula C16H14N2O and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile
PubChem CID150702449
Molecular FormulaC16H14N2O
Molecular Weight250.30 g/mol
Exact Mass250.11
IUPAC Name2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile
SMILESN#CCc1cccc(CN)c1C(=O)c1ccccc1
InChIInChI=1S/C16H14N2O/c17-10-9-12-7-4-8-14(11-18)15(12)16(19)13-5-2-1-3-6-13/h1-8H,9,11,18H2
InChIKeyJMDZZBYIMAIKPN-UHFFFAOYSA-N
XLogP2.44
TPSA66.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-benzoyl-2-chlorophenyl)acetonitrile
CID 12909830
2-(4-benzoylphenyl)acetonitrile
CID 12827846
2-amino-2-[2-(cyanomethyl)phenyl]acetic acid
CID 55272286
2-(2-amino-3-benzoyl-5-methoxyphenyl)acetonitrile
CID 19867781
2-(2-bromopropanoyl)-3-(cyanomethyl)benzonitrile
CID 131262008
3-(cyanomethyl)-2-methylbenzoic acid
CID 66621142
CID 88763605
CID 88763605
3-[2-(2-bromopropanoyl)-3-(cyanomethyl)phenyl]prop-2-enoic acid
CID 170837824
diphenylmethanone
CID 3102
(Z)-2,3-bis[2-(aminomethyl)-6-ethylphenyl]but-2-enedioic acid
CID 174970107
[2-(cyanomethyl)-6-ethylphenyl] acetate
CID 150549275
diphenylmethanone;propan-1-amine
CID 174497329

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile?
The IUPAC name of 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile (CID 150702449) is 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile?
The canonical SMILES for 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile is N#CCc1cccc(CN)c1C(=O)c1ccccc1.
What is the InChIKey of 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile?
The InChIKey is JMDZZBYIMAIKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O/c17-10-9-12-7-4-8-14(11-18)15(12)16(19)13-5-2-1-3-6-13/h1-8H,9,11,18H2.
What are the key properties of 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile?
2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile has a molecular weight of 250.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-2-benzoylphenyl]acetonitrile is sourced from PubChem (CID 150702449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).