2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

C17H17ClN2O — CID 81362047

IUPAC2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1cccc(OCC#N)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-13(15-5-3-6-16(18)11-15)20-12-14-4-2-7-17(10-14)21-9-8-19/h2-7,10-11,13,20H,9,12H2,1H3/t13-/m0/s1
InChIKeyCORJXDPAHMGJHN-ZDUSSCGKSA-N
MW300.79 g/mol
LogP4.09
Rot. Bonds6

About 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81362047) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81362047
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1cccc(OCC#N)c1)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-13(15-5-3-6-16(18)11-15)20-12-14-4-2-7-17(10-14)21-9-8-19/h2-7,10-11,13,20H,9,12H2,1H3/t13-/m0/s1
InChIKeyCORJXDPAHMGJHN-ZDUSSCGKSA-N
XLogP4.09
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81369031
2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649457
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362252
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
1-(3-chlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 43078961
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (CID 81362047) is 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is C[C@H](NCc1cccc(OCC#N)c1)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is CORJXDPAHMGJHN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-13(15-5-3-6-16(18)11-15)20-12-14-4-2-7-17(10-14)21-9-8-19/h2-7,10-11,13,20H,9,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81362047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).