2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile

C10H11ClN2O — CID 130678450

IUPAC2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
SMILESCC(C#N)NCc1c(O)cccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-7(5-12)13-6-8-9(11)3-2-4-10(8)14/h2-4,7,13-14H,6H2,1H3
InChIKeyPRAOYIKTHDMEOE-UHFFFAOYSA-N
MW210.66 g/mol
LogP2.05
Rot. Bonds3

About 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile

2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile (PubChem CID 130678450) has the molecular formula C10H11ClN2O and a molecular weight of 210.66 g/mol. Its IUPAC name is 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile.

Molecular Properties

Compound Name2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
PubChem CID130678450
Molecular FormulaC10H11ClN2O
Molecular Weight210.66 g/mol
Exact Mass210.06
IUPAC Name2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
SMILESCC(C#N)NCc1c(O)cccc1Cl
InChIInChI=1S/C10H11ClN2O/c1-7(5-12)13-6-8-9(11)3-2-4-10(8)14/h2-4,7,13-14H,6H2,1H3
InChIKeyPRAOYIKTHDMEOE-UHFFFAOYSA-N
XLogP2.05
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.66
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
2-[(2-chloro-6-hydroxyphenyl)methylamino]-N-methylpropanamide
CID 78959323
2-[(2-hydroxyphenyl)methylamino]propanenitrile
CID 114331988
3-chloro-2-[[[(2S)-1-methoxypropan-2-yl]amino]methyl]phenol
CID 96951594
3-chloro-2-[[(2-methyl-1-phenylpropyl)amino]methyl]phenol
CID 78959543
3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
CID 78960257
3-chloro-2-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]phenol
CID 113276532
3-chloro-2-[(1-thiophen-2-ylethylamino)methyl]phenol
CID 78959997
3-chloro-2-[[1-(2-methylphenyl)ethylamino]methyl]phenol
CID 78959248
3-chloro-2-[(hex-1-yn-3-ylamino)methyl]phenol
CID 106227360
3-chloro-2-[(1-cyclohexylethylamino)methyl]phenol
CID 79032182
2-[[[(1S)-1-(3-bromophenyl)ethyl]amino]methyl]-3-chlorophenol
CID 114318274

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile?
The IUPAC name of 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile (CID 130678450) is 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile.
What is the SMILES notation for 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile?
The canonical SMILES for 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile is CC(C#N)NCc1c(O)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile?
The InChIKey is PRAOYIKTHDMEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O/c1-7(5-12)13-6-8-9(11)3-2-4-10(8)14/h2-4,7,13-14H,6H2,1H3.
What are the key properties of 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile?
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile has a molecular weight of 210.66 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile is sourced from PubChem (CID 130678450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).