4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile

C10H13N3O — CID 104711488

IUPAC4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
SMILESCN(CCO)c1cc(C#N)ccc1N
InChIInChI=1S/C10H13N3O/c1-13(4-5-14)10-6-8(7-11)2-3-9(10)12/h2-3,6,14H,4-5,12H2,1H3
InChIKeyJBUKXDWRPSYRQD-UHFFFAOYSA-N
MW191.23 g/mol
LogP0.57
Rot. Bonds3

About 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile

4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile (PubChem CID 104711488) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
PubChem CID104711488
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile
SMILESCN(CCO)c1cc(C#N)ccc1N
InChIInChI=1S/C10H13N3O/c1-13(4-5-14)10-6-8(7-11)2-3-9(10)12/h2-3,6,14H,4-5,12H2,1H3
InChIKeyJBUKXDWRPSYRQD-UHFFFAOYSA-N
XLogP0.57
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 50.57
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

4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzonitrile
CID 104712233
4-amino-3-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 104712165
4-amino-3-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]benzonitrile
CID 115127340
4-amino-3-[2-cyclopentylethyl(methyl)amino]benzonitrile
CID 115127341
4-amino-3-[methyl(propan-2-yl)amino]benzonitrile
CID 104711322
4-amino-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]benzonitrile
CID 104711530
3-amino-4-[methyl(propyl)amino]benzonitrile
CID 43518165
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
4-amino-3-[methyl-[2-(1-methylpyrrolidin-3-yl)ethyl]amino]benzonitrile
CID 115127345
4-amino-3-[tert-butyl(methyl)amino]benzonitrile
CID 115127229
4-amino-3-[methyl(1H-pyrrol-3-ylmethyl)amino]benzonitrile
CID 115127301
4-amino-3-[methyl(2-methylbutan-2-yl)amino]benzonitrile
CID 104711992

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile?
The IUPAC name of 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile (CID 104711488) is 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile is CN(CCO)c1cc(C#N)ccc1N.
What is the InChIKey of 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile?
The InChIKey is JBUKXDWRPSYRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-13(4-5-14)10-6-8(7-11)2-3-9(10)12/h2-3,6,14H,4-5,12H2,1H3.
What are the key properties of 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile?
4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile has a molecular weight of 191.23 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-hydroxyethyl(methyl)amino]benzonitrile is sourced from PubChem (CID 104711488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).