2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile

C16H15BrN2O — CID 114901754

IUPAC2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H15BrN2O/c17-15-7-6-14(11-18)16(10-15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12H2
InChIKeyYTZFMVMGTNSQNP-UHFFFAOYSA-N
MW331.21 g/mol
LogP3.32
Rot. Bonds5

About 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile

2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile (PubChem CID 114901754) has the molecular formula C16H15BrN2O and a molecular weight of 331.21 g/mol. Its IUPAC name is 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile.

Molecular Properties

Compound Name2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
PubChem CID114901754
Molecular FormulaC16H15BrN2O
Molecular Weight331.21 g/mol
Exact Mass330.04
IUPAC Name2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
SMILESN#Cc1ccc(Br)cc1N(CCO)Cc1ccccc1
InChIInChI=1S/C16H15BrN2O/c17-15-7-6-14(11-18)16(10-15)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12H2
InChIKeyYTZFMVMGTNSQNP-UHFFFAOYSA-N
XLogP3.32
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619
2-(dibenzylamino)benzonitrile
CID 83779732
2-[benzyl(2-hydroxyethyl)amino]-3-chloropyridine-4-carbonitrile
CID 107057524
2-[bis(2-methylpropyl)amino]-4-bromobenzonitrile
CID 114901512
5-bromo-2-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]benzonitrile
CID 107479611
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
2-[benzyl(2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 62115648
2-[benzyl-[(4-bromophenyl)methyl]amino]ethanol;hydrochloride
CID 2845478
N-benzyl-2,4-dibromo-N-(2-hydroxyethyl)benzamide
CID 103882425
4-bromo-2-[ethyl(2-methylpropyl)amino]benzonitrile
CID 114901426
N-benzyl-2-bromo-3-cyano-6-fluoro-N-(2-hydroxyethyl)benzamide
CID 70872954

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile?
The IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile (CID 114901754) is 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile.
What is the SMILES notation for 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile?
The canonical SMILES for 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile is N#Cc1ccc(Br)cc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile?
The InChIKey is YTZFMVMGTNSQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN2O/c17-15-7-6-14(11-18)16(10-15)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 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile?
2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile has a molecular weight of 331.21 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile is sourced from PubChem (CID 114901754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).