2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile

C18H20N2O — CID 81369031

IUPAC2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESCc1cccc([C@@H](C)NCc2cccc(OCC#N)c2)c1
InChIInChI=1S/C18H20N2O/c1-14-5-3-7-17(11-14)15(2)20-13-16-6-4-8-18(12-16)21-10-9-19/h3-8,11-12,15,20H,10,13H2,1-2H3/t15-/m1/s1
InChIKeyJLPFCSGYZAJIHV-OAHLLOKOSA-N
MW280.37 g/mol
LogP3.75
Rot. Bonds6

About 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile

2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile (PubChem CID 81369031) has the molecular formula C18H20N2O and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
PubChem CID81369031
Molecular FormulaC18H20N2O
Molecular Weight280.37 g/mol
Exact Mass280.16
IUPAC Name2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile
SMILESCc1cccc([C@@H](C)NCc2cccc(OCC#N)c2)c1
InChIInChI=1S/C18H20N2O/c1-14-5-3-7-17(11-14)15(2)20-13-16-6-4-8-18(12-16)21-10-9-19/h3-8,11-12,15,20H,10,13H2,1-2H3/t15-/m1/s1
InChIKeyJLPFCSGYZAJIHV-OAHLLOKOSA-N
XLogP3.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[[(1S)-1-(3-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81352016
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[3-[[1-(4-bromophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 61034921
2-[3-[[[(1R)-1-thiophen-2-ylethyl]amino]methyl]phenoxy]acetonitrile
CID 81398169
(1R)-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51993062
2-[3-[[[(1R)-1-(2-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81375367
2-[3-[[[(1R)-1-(2-fluorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81363735
4-[3-[[1-(3-ethoxyphenyl)ethylamino]methyl]phenoxy]butanenitrile
CID 119109131
4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzonitrile
CID 81364333
(1R)-N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363703
(1S)-N-[(4-ethoxyphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364175
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile (CID 81369031) is 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile is Cc1cccc([C@@H](C)NCc2cccc(OCC#N)c2)c1.
What is the InChIKey of 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
The InChIKey is JLPFCSGYZAJIHV-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O/c1-14-5-3-7-17(11-14)15(2)20-13-16-6-4-8-18(12-16)21-10-9-19/h3-8,11-12,15,20H,10,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile?
2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile has a molecular weight of 280.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 81369031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).