4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile

C16H15BrN2O — CID 63334074

IUPAC4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
SMILESCc1ccc(NCC(O)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-2-7-14(8-15(11)17)19-10-16(20)13-5-3-12(9-18)4-6-13/h2-8,16,19-20H,10H2,1H3
InChIKeyISXUTXYDLQVSQC-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.77
Rot. Bonds4

About 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile

4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile (PubChem CID 63334074) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
PubChem CID63334074
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile
SMILESCc1ccc(NCC(O)c2ccc(C#N)cc2)cc1Br
InChIInChI=1S/C16H15BrN2O/c1-11-2-7-14(8-15(11)17)19-10-16(20)13-5-3-12(9-18)4-6-13/h2-8,16,19-20H,10H2,1H3
InChIKeyISXUTXYDLQVSQC-UHFFFAOYSA-N
XLogP3.77
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile (CID 63334074) is 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile is Cc1ccc(NCC(O)c2ccc(C#N)cc2)cc1Br.
What is the InChIKey of 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile?
The InChIKey is ISXUTXYDLQVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11-2-7-14(8-15(11)17)19-10-16(20)13-5-3-12(9-18)4-6-13/h2-8,16,19-20H,10H2,1H3.
What are the key properties of 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile?
4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methylanilino)-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 63334074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).