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

C16H15ClN2 — CID 43181376

IUPAC3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2/c1-12(15-7-2-3-8-16(15)17)19-11-14-6-4-5-13(9-14)10-18/h2-9,12,19H,11H2,1H3
InChIKeyHRSPGNSLLXGHPC-UHFFFAOYSA-N
MW270.76 g/mol
LogP4.06
Rot. Bonds4

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

3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile (PubChem CID 43181376) has the molecular formula C16H15ClN2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
PubChem CID43181376
Molecular FormulaC16H15ClN2
Molecular Weight270.76 g/mol
Exact Mass270.09
IUPAC Name3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile
SMILESCC(NCc1cccc(C#N)c1)c1ccccc1Cl
InChIInChI=1S/C16H15ClN2/c1-12(15-7-2-3-8-16(15)17)19-11-14-6-4-5-13(9-14)10-18/h2-9,12,19H,11H2,1H3
InChIKeyHRSPGNSLLXGHPC-UHFFFAOYSA-N
XLogP4.06
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[1-(2-fluorophenyl)ethylamino]methyl]benzonitrile
CID 42914218
3-[[1-(2,5-difluorophenyl)ethylamino]methyl]benzonitrile
CID 43433776
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
(1S)-1-(2-chlorophenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 28530583
(1S)-1-(2-chlorophenyl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375061
3-[[1-(2,6-difluorophenyl)ethylamino]methyl]benzonitrile
CID 60919228
3-[[1-(4,5-dimethoxy-2-methylphenyl)ethylamino]methyl]benzonitrile
CID 119111294
3-[[1-(furan-2-yl)ethylamino]methyl]benzonitrile
CID 43401833
3-[[[(1S)-1-thiophen-2-ylethyl]amino]methyl]benzonitrile
CID 28683484
3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 43435446
4-[[1-(2-chlorophenyl)ethylamino]methyl]benzene-1,2-diol
CID 43181373
3-[(1,1-difluoropropan-2-ylamino)methyl]benzonitrile
CID 102869098

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile?
The IUPAC name of 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile (CID 43181376) is 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile is CC(NCc1cccc(C#N)c1)c1ccccc1Cl.
What is the InChIKey of 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile?
The InChIKey is HRSPGNSLLXGHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2/c1-12(15-7-2-3-8-16(15)17)19-11-14-6-4-5-13(9-14)10-18/h2-9,12,19H,11H2,1H3.
What are the key properties of 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile?
3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile has a molecular weight of 270.76 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-chlorophenyl)ethylamino]methyl]benzonitrile is sourced from PubChem (CID 43181376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).