2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile

C15H12Cl2N2O — CID 43721151

IUPAC2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O/c16-12-5-4-11(15(17)8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2
InChIKeyGPLJZBLIHKEWHR-UHFFFAOYSA-N
MW307.18 g/mol
LogP4.51
Rot. Bonds5

About 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile

2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile (PubChem CID 43721151) has the molecular formula C15H12Cl2N2O and a molecular weight of 307.18 g/mol. Its IUPAC name is 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
PubChem CID43721151
Molecular FormulaC15H12Cl2N2O
Molecular Weight307.18 g/mol
Exact Mass306.03
IUPAC Name2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C15H12Cl2N2O/c16-12-5-4-11(15(17)8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2
InChIKeyGPLJZBLIHKEWHR-UHFFFAOYSA-N
XLogP4.51
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.18
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-[(2,5-difluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721091
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
N-[(2,4-dichlorophenyl)methyl]-3-heptoxyaniline
CID 54802413
2-[3-[(4-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 62136451
2-[3-[(5-chloro-1,3-thiazol-2-yl)methylamino]phenoxy]acetonitrile
CID 104881388
2-[3-[(5-fluoro-2-methylphenyl)methylamino]phenoxy]acetonitrile
CID 103960910
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
CID 115653992
2-[3-[(4-propan-2-ylphenyl)methylamino]phenoxy]acetonitrile
CID 43721163
N-[(2,4-dichlorophenyl)methyl]-3-ethynylaniline
CID 30055580
2-[3-[(2,4,6-trichloroanilino)methyl]phenoxy]acetonitrile
CID 43773657
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile (CID 43721151) is 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile is N#CCOc1cccc(NCc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is GPLJZBLIHKEWHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Cl2N2O/c16-12-5-4-11(15(17)8-12)10-19-13-2-1-3-14(9-13)20-7-6-18/h1-5,8-9,19H,7,10H2.
What are the key properties of 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile?
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 307.18 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 43721151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).