2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile

C16H15ClN2O — CID 60657586

IUPAC2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O/c17-15-3-1-2-14(10-15)12-19-11-13-4-6-16(7-5-13)20-9-8-18/h1-7,10,19H,9,11-12H2
InChIKeyQVVBBSYZVVUJBP-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.53
Rot. Bonds6

About 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile

2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 60657586) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID60657586
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(CNCc2cccc(Cl)c2)cc1
InChIInChI=1S/C16H15ClN2O/c17-15-3-1-2-14(10-15)12-19-11-13-4-6-16(7-5-13)20-9-8-18/h1-7,10,19H,9,11-12H2
InChIKeyQVVBBSYZVVUJBP-UHFFFAOYSA-N
XLogP3.53
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
2-[4-[[(2-fluorophenyl)methylamino]methyl]phenoxy]acetonitrile
CID 43221050
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
N-[[4-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 39438794
2-[3-[[(5-methyl-1,3-oxazol-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 106370104
3-chloro-N-[4-(cyanomethoxy)phenyl]benzamide
CID 30874096
2-[4-[(1H-imidazol-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63821073

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile (CID 60657586) is 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile is N#CCOc1ccc(CNCc2cccc(Cl)c2)cc1.
What is the InChIKey of 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is QVVBBSYZVVUJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-15-3-1-2-14(10-15)12-19-11-13-4-6-16(7-5-13)20-9-8-18/h1-7,10,19H,9,11-12H2.
What are the key properties of 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile?
2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-chlorophenyl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60657586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).