2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile

C16H15BrN2 — CID 54896298

IUPAC2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccccc1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2/c1-12(13-7-4-8-16(17)9-13)19-11-15-6-3-2-5-14(15)10-18/h2-9,12,19H,11H2,1H3
InChIKeyZCCTUVPTNKMGRQ-UHFFFAOYSA-N
MW315.21 g/mol
LogP4.17
Rot. Bonds4

About 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile

2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile (PubChem CID 54896298) has the molecular formula C16H15BrN2 and a molecular weight of 315.21 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
PubChem CID54896298
Molecular FormulaC16H15BrN2
Molecular Weight315.21 g/mol
Exact Mass314.04
IUPAC Name2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1ccccc1C#N)c1cccc(Br)c1
InChIInChI=1S/C16H15BrN2/c1-12(13-7-4-8-16(17)9-13)19-11-15-6-3-2-5-14(15)10-18/h2-9,12,19H,11H2,1H3
InChIKeyZCCTUVPTNKMGRQ-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 81371674
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
(1R)-1-(3-bromophenyl)-N-[[2-(difluoromethoxy)phenyl]methyl]ethanamine
CID 29281708
(1R)-1-(3-bromophenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 81371840
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
2-[[1-(4-chlorophenyl)ethylamino]methyl]benzonitrile
CID 60693747
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
2-fluoro-3-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 103993742
1-(3-bromophenyl)-N-[(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103792453
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
4-[[1-(3-bromophenyl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953130
2-[[1-(1H-pyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 113339174

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile (CID 54896298) is 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile is CC(NCc1ccccc1C#N)c1cccc(Br)c1.
What is the InChIKey of 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is ZCCTUVPTNKMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2/c1-12(13-7-4-8-16(17)9-13)19-11-15-6-3-2-5-14(15)10-18/h2-9,12,19H,11H2,1H3.
What are the key properties of 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile?
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 315.21 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 54896298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).