4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile

C15H12BrClN2O — CID 107807867

IUPAC4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C15H12BrClN2O/c16-12-3-1-2-11(7-12)15(20)9-19-14-5-4-10(8-18)6-13(14)17/h1-7,15,19-20H,9H2
InChIKeyYESRECKWGWBBPU-UHFFFAOYSA-N
MW351.63 g/mol
LogP4.12
Rot. Bonds4

About 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile (PubChem CID 107807867) has the molecular formula C15H12BrClN2O and a molecular weight of 351.63 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
PubChem CID107807867
Molecular FormulaC15H12BrClN2O
Molecular Weight351.63 g/mol
Exact Mass349.98
IUPAC Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(NCC(O)c2cccc(Br)c2)c(Cl)c1
InChIInChI=1S/C15H12BrClN2O/c16-12-3-1-2-11(7-12)15(20)9-19-14-5-4-10(8-18)6-13(14)17/h1-7,15,19-20H,9H2
InChIKeyYESRECKWGWBBPU-UHFFFAOYSA-N
XLogP4.12
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-4-methylbenzonitrile
CID 62103746
3-chloro-4-[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107807773
4-[1-(3-bromophenyl)propylamino]-3-chlorobenzonitrile
CID 107807286
3-chloro-4-[[2-(furan-2-yl)-2-hydroxyethyl]amino]benzonitrile
CID 107807886
1-(3-bromophenyl)-2-(5-chloro-2-fluoroanilino)ethanol
CID 60909028
1-(3-bromophenyl)-2-(2,4,6-trichloroanilino)ethanol
CID 63487848
5-bromo-2-[(2-hydroxy-2-phenylethyl)amino]benzonitrile
CID 82708510
2-(4-bromo-2-chloroanilino)-1-(3,4-difluorophenyl)ethanol
CID 60901009
4-(2-aminopropylamino)-3-chlorobenzonitrile
CID 63732969
1-(3-bromophenyl)-2-(4-fluoro-2-methylanilino)ethanol
CID 60900314
4-bromo-2-[[2-(3-fluorophenyl)-2-hydroxyethyl]amino]benzonitrile
CID 107798011
2-(2-chloro-4-methylanilino)-1-phenylethanol
CID 55026534

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile (CID 107807867) is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile is N#Cc1ccc(NCC(O)c2cccc(Br)c2)c(Cl)c1.
What is the InChIKey of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile?
The InChIKey is YESRECKWGWBBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN2O/c16-12-3-1-2-11(7-12)15(20)9-19-14-5-4-10(8-18)6-13(14)17/h1-7,15,19-20H,9H2.
What are the key properties of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile?
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile has a molecular weight of 351.63 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-chlorobenzonitrile is sourced from PubChem (CID 107807867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).