2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile

C16H15BrN2O — CID 43758770

IUPAC2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(Br)ccc1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-12-10-14(17)4-7-16(12)19-11-13-2-5-15(6-3-13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyXRCZNQRPCKCCAK-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.27
Rot. Bonds5

About 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile

2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile (PubChem CID 43758770) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
PubChem CID43758770
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile
SMILESCc1cc(Br)ccc1NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H15BrN2O/c1-12-10-14(17)4-7-16(12)19-11-13-2-5-15(6-3-13)20-9-8-18/h2-7,10,19H,9,11H2,1H3
InChIKeyXRCZNQRPCKCCAK-UHFFFAOYSA-N
XLogP4.27
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(2-bromo-5-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 104722812
4-bromo-2-methyl-N-[(4-propan-2-yloxyphenyl)methyl]aniline
CID 43226476
2-[[4-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43762348
2-[4-[(2-ethylsulfanylanilino)methyl]phenoxy]acetonitrile
CID 60935691
4-bromo-N-[4-(cyanomethoxy)phenyl]-2-methylbenzamide
CID 43629917
2-[4-[(3,5-difluoroanilino)methyl]phenoxy]acetonitrile
CID 43764961
4-bromo-2-methyl-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 55199010
2-[4-[(4-propylanilino)methyl]phenoxy]acetonitrile
CID 43769041
2-[4-[(3-bromo-4-methoxyphenyl)methylamino]phenoxy]acetonitrile
CID 43231775
2,4-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 30053969
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-[3-[(2-chloro-4-methylanilino)methyl]phenoxy]acetonitrile
CID 43772613

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile (CID 43758770) is 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile is Cc1cc(Br)ccc1NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
The InChIKey is XRCZNQRPCKCCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-12-10-14(17)4-7-16(12)19-11-13-2-5-15(6-3-13)20-9-8-18/h2-7,10,19H,9,11H2,1H3.
What are the key properties of 2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile?
2-[4-[(4-bromo-2-methylanilino)methyl]phenoxy]acetonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.27, 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-methylanilino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43758770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).