4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile

C11H13ClN2O — CID 63083146

IUPAC4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
SMILESCC(O)CN(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-5-10(12)4-3-9(11)6-13/h3-5,8,15H,7H2,1-2H3
InChIKeyQWSBWDZQUJXYLQ-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.03
Rot. Bonds3

About 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile

4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile (PubChem CID 63083146) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
PubChem CID63083146
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile
SMILESCC(O)CN(C)c1cc(Cl)ccc1C#N
InChIInChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-5-10(12)4-3-9(11)6-13/h3-5,8,15H,7H2,1-2H3
InChIKeyQWSBWDZQUJXYLQ-UHFFFAOYSA-N
XLogP2.03
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[methyl(2-methylpropyl)amino]benzonitrile
CID 63094076
2-[benzyl(methyl)amino]-4-chlorobenzonitrile
CID 55180617
4-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzonitrile
CID 63509836
3-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083281
2-[5-chloro-2-cyano-N-(2-methylpropyl)anilino]acetic acid
CID 55181163
4-methyl-2-[methyl(2-methylbutyl)amino]benzonitrile
CID 62302619
2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
CID 114063783
3-fluoro-4-[2-hydroxypropyl(methyl)amino]benzonitrile
CID 62332966
4-chloro-2-[cyclopentyl(methyl)amino]benzonitrile
CID 63093750
4-chloro-2-[[(2R)-2-hydroxypropyl]amino]benzonitrile
CID 95011182
4-chloro-2-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzonitrile
CID 55173458
4-chloro-2-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82947935

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile?
The IUPAC name of 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile (CID 63083146) is 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile is CC(O)CN(C)c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile?
The InChIKey is QWSBWDZQUJXYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-8(15)7-14(2)11-5-10(12)4-3-9(11)6-13/h3-5,8,15H,7H2,1-2H3.
What are the key properties of 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile?
4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile has a molecular weight of 224.69 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[2-hydroxypropyl(methyl)amino]benzonitrile is sourced from PubChem (CID 63083146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).