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

C16H15ClN2O — CID 63092619

IUPAC4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N(CCO)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c17-15-10-14(11-18)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12H2
InChIKeyVVXSIAUUINEDSE-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.21
Rot. Bonds5

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

4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile (PubChem CID 63092619) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
PubChem CID63092619
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
SMILESN#Cc1ccc(N(CCO)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c17-15-10-14(11-18)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12H2
InChIKeyVVXSIAUUINEDSE-UHFFFAOYSA-N
XLogP3.21
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 62115648
3-amino-4-[benzyl(propyl)amino]benzonitrile
CID 43587707
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
4-[2-aminoethyl(benzyl)amino]-3-bromobenzonitrile
CID 106511699
2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-[benzyl(2-hydroxyethyl)amino]-3-chloropyridine-4-carbonitrile
CID 107057524
3-chloro-4-[2-cyanoethyl(ethyl)amino]benzonitrile
CID 55220672
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzonitrile
CID 63087550
2-[N-benzyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62125453
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
CID 104838976
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile?
The IUPAC name of 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile (CID 63092619) is 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile?
The canonical SMILES for 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile is N#Cc1ccc(N(CCO)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile?
The InChIKey is VVXSIAUUINEDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c17-15-10-14(11-18)6-7-16(15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12H2.
What are the key properties of 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile?
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile has a molecular weight of 286.76 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile is sourced from PubChem (CID 63092619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).