2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile

C9H9ClN2O — CID 130620315

IUPAC2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile
SMILESN#CCNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H9ClN2O/c10-8-5-7(1-2-9(8)13)6-12-4-3-11/h1-2,5,12-13H,4,6H2
InChIKeyXJCXFOXCHPEZCM-UHFFFAOYSA-N
MW196.64 g/mol
LogP1.66
Rot. Bonds3

About 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile

2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile (PubChem CID 130620315) has the molecular formula C9H9ClN2O and a molecular weight of 196.64 g/mol. Its IUPAC name is 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile
PubChem CID130620315
Molecular FormulaC9H9ClN2O
Molecular Weight196.64 g/mol
Exact Mass196.04
IUPAC Name2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile
SMILESN#CCNCc1ccc(O)c(Cl)c1
InChIInChI=1S/C9H9ClN2O/c10-8-5-7(1-2-9(8)13)6-12-4-3-11/h1-2,5,12-13H,4,6H2
InChIKeyXJCXFOXCHPEZCM-UHFFFAOYSA-N
XLogP1.66
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.64
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[[(1-hydroxycyclobutyl)methylamino]methyl]phenol
CID 115625698
2-chloro-4-(hydrazinylmethyl)phenol
CID 45120147
2-chloro-4-[(2,2-dimethylhydrazinyl)methyl]phenol
CID 83003612
2-chloro-4-[[2-[ethyl(propyl)amino]ethylamino]methyl]phenol
CID 113247970
2-chloro-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]phenol
CID 113245011
2-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]phenol
CID 113235536
2-chloro-4-[(4-phenylbutylamino)methyl]phenol
CID 142098932
2-chloro-4-[2-(ethylamino)ethyl]phenol
CID 64868775
2-[(6-methylnaphthalen-2-yl)methylamino]acetonitrile
CID 115131051
2-chloro-4-[(2,4,5-trichloroanilino)methyl]phenol
CID 63419363
2-chloro-4-[[[(1R,2R)-2-methylcyclopropyl]amino]methyl]phenol
CID 94428869
2-chloro-4-[[(2-methylcyclopropyl)amino]methyl]phenol
CID 62396541

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile?
The IUPAC name of 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile (CID 130620315) is 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile.
What is the SMILES notation for 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile?
The canonical SMILES for 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile is N#CCNCc1ccc(O)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile?
The InChIKey is XJCXFOXCHPEZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O/c10-8-5-7(1-2-9(8)13)6-12-4-3-11/h1-2,5,12-13H,4,6H2.
What are the key properties of 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile?
2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile has a molecular weight of 196.64 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-hydroxyphenyl)methylamino]acetonitrile is sourced from PubChem (CID 130620315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).