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

C16H15BrN2O — CID 82970870

IUPAC3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
SMILESCC(O)c1cc(Br)ccc1N(C)c1cccc(C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-11(20)15-9-13(17)6-7-16(15)19(2)14-5-3-4-12(8-14)10-18/h3-9,11,20H,1-2H3
InChIKeyHNPVVSBEHZRCQQ-UHFFFAOYSA-N
MW331.21 g/mol
LogP4.14
Rot. Bonds3

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

3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile (PubChem CID 82970870) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile.

Molecular Properties

Compound Name3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
PubChem CID82970870
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
SMILESCC(O)c1cc(Br)ccc1N(C)c1cccc(C#N)c1
InChIInChI=1S/C16H15BrN2O/c1-11(20)15-9-13(17)6-7-16(15)19(2)14-5-3-4-12(8-14)10-18/h3-9,11,20H,1-2H3
InChIKeyHNPVVSBEHZRCQQ-UHFFFAOYSA-N
XLogP4.14
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3-cyano-N-methylanilino)benzonitrile
CID 114890310
3-chloro-4-(3-cyano-N-methylanilino)benzonitrile
CID 63094271
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-(3-methylphenyl)aniline
CID 82967869
4-[2-(1-hydroxyethyl)-N-methylanilino]benzonitrile
CID 62981699
3-[[5-bromo-2-(1-hydroxyethyl)phenoxy]methyl]benzonitrile
CID 102948224
4-bromo-N-methyl-2-[1-(methylamino)ethyl]-N-phenylaniline
CID 82972017
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 82970578
2-(3-cyano-N-methylanilino)-5-fluorobenzonitrile
CID 63673765
3-[methyl(naphthalen-1-yl)amino]benzonitrile
CID 70645311
3-[4-(bromomethyl)-2-chloro-N-methylanilino]benzonitrile
CID 107083043
2-(3-cyano-N-methylanilino)-6-fluorobenzonitrile
CID 79513741
3-bromo-N-(3-cyanophenyl)-N-methylbenzamide
CID 47407969

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The IUPAC name of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile (CID 82970870) is 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile.
What is the SMILES notation for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The canonical SMILES for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile is CC(O)c1cc(Br)ccc1N(C)c1cccc(C#N)c1.
What is the InChIKey of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
The InChIKey is HNPVVSBEHZRCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c1-11(20)15-9-13(17)6-7-16(15)19(2)14-5-3-4-12(8-14)10-18/h3-9,11,20H,1-2H3.
What are the key properties of 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile?
3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile has a molecular weight of 331.21 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(1-hydroxyethyl)-N-methylanilino]benzonitrile is sourced from PubChem (CID 82970870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).