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

C17H17ClN2O — CID 81362252

IUPAC2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-13(14-6-4-7-16(18)11-14)20-12-15-5-2-3-8-17(15)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m0/s1
InChIKeyATMJZUMDIFSMDK-ZDUSSCGKSA-N
MW300.79 g/mol
LogP4.09
Rot. Bonds6

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

2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81362252) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81362252
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESC[C@H](NCc1ccccc1OCC#N)c1cccc(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-13(14-6-4-7-16(18)11-14)20-12-15-5-2-3-8-17(15)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m0/s1
InChIKeyATMJZUMDIFSMDK-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

(1S)-1-(3-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81362672
2-[2-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81347276
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[2-[[[(1S)-1-pyridin-3-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81407639
1-(3-chlorophenyl)-N-[(2-chlorophenyl)methyl]ethanamine
CID 43178091
(1S)-1-(3-chlorophenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 29276650
(1R)-1-(3-chlorophenyl)-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791968
3-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]-2-fluorobenzonitrile
CID 103578375
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
2-[[1-(3-chlorophenyl)ethylamino]methyl]-4-fluorobenzonitrile
CID 103912626
1-(3-chlorophenyl)-N-[(2-ethoxyphenyl)methyl]propan-1-amine
CID 43673993
2-bromo-6-[[1-(3-chlorophenyl)ethylamino]methyl]phenol
CID 61390650

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile (CID 81362252) is 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is C[C@H](NCc1ccccc1OCC#N)c1cccc(Cl)c1.
What is the InChIKey of 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is ATMJZUMDIFSMDK-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-13(14-6-4-7-16(18)11-14)20-12-15-5-2-3-8-17(15)21-10-9-19/h2-8,11,13,20H,10,12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
2-[2-[[[(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-[2-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81362252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).