2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile

C16H15BrN2O — CID 60988045

IUPAC2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(C(C#N)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O/c1-2-20-15-5-3-4-12(10-15)16(11-18)19-14-8-6-13(17)7-9-14/h3-10,16,19H,2H2,1H3
InChIKeyMHFKIDFZPWTNTR-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.52
Rot. Bonds5

About 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile

2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile (PubChem CID 60988045) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
PubChem CID60988045
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile
SMILESCCOc1cccc(C(C#N)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H15BrN2O/c1-2-20-15-5-3-4-12(10-15)16(11-18)19-14-8-6-13(17)7-9-14/h3-10,16,19H,2H2,1H3
InChIKeyMHFKIDFZPWTNTR-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
2-(3-ethoxyphenyl)-2-(2-methylpropylamino)acetonitrile
CID 54887188
2-(cyclohexylamino)-2-(3-ethoxyphenyl)acetonitrile
CID 54894477
2-(2-bromoanilino)-2-(3-propoxyphenyl)acetonitrile
CID 62496139
2-(3-ethoxyphenyl)propanenitrile
CID 130134984
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-anilino-2-(3-propan-2-yloxyphenyl)acetonitrile
CID 61212447
[2-(4-bromophenyl)-1-(3-ethoxyphenyl)ethyl]hydrazine
CID 105192046
[2-(4-bromophenyl)sulfanyl-1-(3-ethoxyphenyl)ethyl]hydrazine
CID 105235869
2-(4-bromoanilino)-2-(5-bromo-2-methoxyphenyl)acetonitrile
CID 60988043
1-(3-ethoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 65376503
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile (CID 60988045) is 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile is CCOc1cccc(C(C#N)Nc2ccc(Br)cc2)c1.
What is the InChIKey of 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile?
The InChIKey is MHFKIDFZPWTNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-2-20-15-5-3-4-12(10-15)16(11-18)19-14-8-6-13(17)7-9-14/h3-10,16,19H,2H2,1H3.
What are the key properties of 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile?
2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromoanilino)-2-(3-ethoxyphenyl)acetonitrile is sourced from PubChem (CID 60988045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).