2-[benzyl(2-hydroxyethyl)amino]butanenitrile

C13H18N2O — CID 62115822

IUPAC2-[benzyl(2-hydroxyethyl)amino]butanenitrile
SMILESCCC(C#N)N(CCO)Cc1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-13(10-14)15(8-9-16)11-12-6-4-3-5-7-12/h3-7,13,16H,2,8-9,11H2,1H3
InChIKeyNWYNQNUZVILHLQ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.78
Rot. Bonds6

About 2-[benzyl(2-hydroxyethyl)amino]butanenitrile

2-[benzyl(2-hydroxyethyl)amino]butanenitrile (PubChem CID 62115822) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-[benzyl(2-hydroxyethyl)amino]butanenitrile.

Molecular Properties

Compound Name2-[benzyl(2-hydroxyethyl)amino]butanenitrile
PubChem CID62115822
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-[benzyl(2-hydroxyethyl)amino]butanenitrile
SMILESCCC(C#N)N(CCO)Cc1ccccc1
InChIInChI=1S/C13H18N2O/c1-2-13(10-14)15(8-9-16)11-12-6-4-3-5-7-12/h3-7,13,16H,2,8-9,11H2,1H3
InChIKeyNWYNQNUZVILHLQ-UHFFFAOYSA-N
XLogP1.78
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-aminopropan-2-yl(benzyl)amino]ethanol
CID 62116860
2-(dibenzylamino)-3-phenylpropanenitrile
CID 135017556
2-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 62115110
2-[benzyl(2-hydroxyethyl)amino]-2-(3-hydroxyphenyl)acetonitrile
CID 84757845
(3R)-3-(dibenzylamino)-5-hydroxypentanenitrile
CID 10469724
2-[benzyl-[(2R)-1-hydroxypropan-2-yl]amino]acetonitrile
CID 71988819
N'-benzyl-N'-pent-1-yn-3-ylpropane-1,3-diamine
CID 107367944
2-[(2-amino-1-phenylpropyl)-benzylamino]ethanol
CID 62116164
ethyl 2-[benzyl(2-hydroxyethyl)amino]propanoate
CID 62116345
(2R)-2-[bis(2-hydroxyethyl)amino]-2-phenylacetonitrile
CID 28764892
2-[benzyl(2-hydroxyethyl)amino]-N-ethylpropanamide
CID 60685142
2-[benzyl(2-hydroxyethyl)amino]-N,N-dimethylpropanamide
CID 60684942

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]butanenitrile?
The IUPAC name of 2-[benzyl(2-hydroxyethyl)amino]butanenitrile (CID 62115822) is 2-[benzyl(2-hydroxyethyl)amino]butanenitrile.
What is the SMILES notation for 2-[benzyl(2-hydroxyethyl)amino]butanenitrile?
The canonical SMILES for 2-[benzyl(2-hydroxyethyl)amino]butanenitrile is CCC(C#N)N(CCO)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(2-hydroxyethyl)amino]butanenitrile?
The InChIKey is NWYNQNUZVILHLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-2-13(10-14)15(8-9-16)11-12-6-4-3-5-7-12/h3-7,13,16H,2,8-9,11H2,1H3.
What are the key properties of 2-[benzyl(2-hydroxyethyl)amino]butanenitrile?
2-[benzyl(2-hydroxyethyl)amino]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 1.78, 6 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]butanenitrile is sourced from PubChem (CID 62115822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).