3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile

C17H17BrN2O — CID 62910033

IUPAC3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
SMILESCC(O)c1ccc(N(CCC#N)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O/c1-13(21)14-8-9-17(16(18)12-14)20(11-5-10-19)15-6-3-2-4-7-15/h2-4,6-9,12-13,21H,5,11H2,1H3
InChIKeyFJUIIGOEGZVRKW-UHFFFAOYSA-N
MW345.24 g/mol
LogP4.55
Rot. Bonds5

About 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile

3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile (PubChem CID 62910033) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile.

Molecular Properties

Compound Name3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
PubChem CID62910033
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile
SMILESCC(O)c1ccc(N(CCC#N)c2ccccc2)c(Br)c1
InChIInChI=1S/C17H17BrN2O/c1-13(21)14-8-9-17(16(18)12-14)20(11-5-10-19)15-6-3-2-4-7-15/h2-4,6-9,12-13,21H,5,11H2,1H3
InChIKeyFJUIIGOEGZVRKW-UHFFFAOYSA-N
XLogP4.55
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
3-[2-bromo-4-(1-hydroxyethyl)-N-methylanilino]butanenitrile
CID 55175690
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 78944645
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
4-[(1R)-1-aminoethyl]-2-bromo-N-ethyl-N-phenylaniline
CID 55191001
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
CID 63540623
3-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropanenitrile
CID 78940534
3-[2-fluoro-4-[(1S)-1-hydroxyethyl]-N-propan-2-ylanilino]propanenitrile
CID 63372555

Frequently Asked Questions

What is the IUPAC name of 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile?
The IUPAC name of 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile (CID 62910033) is 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile.
What is the SMILES notation for 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile?
The canonical SMILES for 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile is CC(O)c1ccc(N(CCC#N)c2ccccc2)c(Br)c1.
What is the InChIKey of 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile?
The InChIKey is FJUIIGOEGZVRKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-13(21)14-8-9-17(16(18)12-14)20(11-5-10-19)15-6-3-2-4-7-15/h2-4,6-9,12-13,21H,5,11H2,1H3.
What are the key properties of 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile?
3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile has a molecular weight of 345.24 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-[2-bromo-4-(1-hydroxyethyl)phenyl]anilino)propanenitrile is sourced from PubChem (CID 62910033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).