2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile

C15H12BrClN2O — CID 115653992

IUPAC2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H12BrClN2O/c16-12-2-1-11(15(17)9-12)10-19-13-3-5-14(6-4-13)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyZJOUVDHZJYGMQH-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.62
Rot. Bonds5

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

2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile (PubChem CID 115653992) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
PubChem CID115653992
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile
SMILESN#CCOc1ccc(NCc2ccc(Br)cc2Cl)cc1
InChIInChI=1S/C15H12BrClN2O/c16-12-2-1-11(15(17)9-12)10-19-13-3-5-14(6-4-13)20-8-7-18/h1-6,9,19H,8,10H2
InChIKeyZJOUVDHZJYGMQH-UHFFFAOYSA-N
XLogP4.62
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 115652567
2-[3-[(2,4-dichlorophenyl)methylamino]phenoxy]acetonitrile
CID 43721151
2-[4-[(2-chloro-6-hydroxyphenyl)methylamino]phenoxy]acetonitrile
CID 78964633
2-[4-[(2-hydroxy-5-methylphenyl)methylamino]phenoxy]acetonitrile
CID 63323564
2-chloro-5-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43781724
2-[4-[(4-chloro-3-fluoroanilino)methyl]phenoxy]acetonitrile
CID 43786107
2-[3-[(5-bromo-2-fluorophenyl)methylamino]phenoxy]acetonitrile
CID 43721105
4-[(4-bromo-2-chlorophenyl)methylamino]-2,6-dichlorophenol
CID 107678962
3-chloro-4-[[4-(difluoromethoxy)anilino]methyl]benzonitrile
CID 102664015
2-[4-[(3,4,5-trifluorophenyl)methylamino]phenoxy]acetonitrile
CID 63051864
2-[3-[(5-bromo-2-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43721191
2-[4-[(6-bromo-2-pyridinyl)methylamino]phenoxy]acetonitrile
CID 112581828

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile (CID 115653992) is 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile is N#CCOc1ccc(NCc2ccc(Br)cc2Cl)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile?
The InChIKey is ZJOUVDHZJYGMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c16-12-2-1-11(15(17)9-12)10-19-13-3-5-14(6-4-13)20-8-7-18/h1-6,9,19H,8,10H2.
What are the key properties of 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile?
2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-chlorophenyl)methylamino]phenoxy]acetonitrile is sourced from PubChem (CID 115653992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).