2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile

C16H17N3O — CID 115499378

IUPAC2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cc(N(CCO)Cc2ccccc2)ccc1N
InChIInChI=1S/C16H17N3O/c17-11-14-10-15(6-7-16(14)18)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12,18H2
InChIKeyOCCKEVNAPFXBRM-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.14
Rot. Bonds5

About 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile

2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile (PubChem CID 115499378) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
PubChem CID115499378
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cc(N(CCO)Cc2ccccc2)ccc1N
InChIInChI=1S/C16H17N3O/c17-11-14-10-15(6-7-16(14)18)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12,18H2
InChIKeyOCCKEVNAPFXBRM-UHFFFAOYSA-N
XLogP2.14
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(2-hydroxyethyl)amino]-4-bromobenzonitrile
CID 114901754
2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-chloro-4-[2-hydroxyethyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 71976590
2-amino-5-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
CID 113323912
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
CID 107869201
2-[benzyl(2-hydroxyethyl)amino]-3-chloropyridine-4-carbonitrile
CID 107057524
2-amino-5-(dibenzylamino)benzoic acid
CID 91288703
4-N-benzyl-2-methyl-4-N-propylbenzene-1,4-diamine
CID 43587676
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
2-(2-amino-N-benzyl-5-bromo-4-fluoroanilino)ethanol
CID 116735819
2-[benzyl(2-hydroxyethyl)amino]pyridine-4-carbonitrile
CID 62115648
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile (CID 115499378) is 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile is N#Cc1cc(N(CCO)Cc2ccccc2)ccc1N.
What is the InChIKey of 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is OCCKEVNAPFXBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c17-11-14-10-15(6-7-16(14)18)19(8-9-20)12-13-4-2-1-3-5-13/h1-7,10,20H,8-9,12,18H2.
What are the key properties of 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile?
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 115499378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).