3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile

C13H17ClN2O — CID 115231106

IUPAC3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CCNCCC#N
InChIInChI=1S/C13H17ClN2O/c1-10-8-12(14)9-11(13(10)17-2)4-7-16-6-3-5-15/h8-9,16H,3-4,6-7H2,1-2H3
InChIKeyVGJJGFNQFFVOCI-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.70
Rot. Bonds6

About 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile

3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile (PubChem CID 115231106) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
PubChem CID115231106
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
SMILESCOc1c(C)cc(Cl)cc1CCNCCC#N
InChIInChI=1S/C13H17ClN2O/c1-10-8-12(14)9-11(13(10)17-2)4-7-16-6-3-5-15/h8-9,16H,3-4,6-7H2,1-2H3
InChIKeyVGJJGFNQFFVOCI-UHFFFAOYSA-N
XLogP2.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(5-chloro-2-methoxy-3-methylphenyl)methylamino]propanenitrile
CID 115230880
3-(5-chloro-2-methoxy-3-methylphenyl)propanenitrile
CID 82470720
1-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propan-2-one
CID 115235019
N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]cyclopropanamine
CID 96661815
methyl N-[2-(5-chloro-2-methoxy-3-methylphenyl)ethyl]carbamate
CID 110789555
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
2-(5-chloro-2-methoxy-3-methylphenyl)ethylurea
CID 115168519
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
CID 115215064
N-[3-(5-chloro-2-methoxy-3-methylphenyl)propyl]-2-methylpropan-2-amine
CID 98033387
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
3-[[2-(4-methoxy-3,5-dimethylphenyl)-2-methylpropyl]amino]propanenitrile
CID 115231394
N'-[2-(3,5-dichloro-2-methoxyphenyl)ethyl]methanediamine
CID 115226065

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile (CID 115231106) is 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile is COc1c(C)cc(Cl)cc1CCNCCC#N.
What is the InChIKey of 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile?
The InChIKey is VGJJGFNQFFVOCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-10-8-12(14)9-11(13(10)17-2)4-7-16-6-3-5-15/h8-9,16H,3-4,6-7H2,1-2H3.
What are the key properties of 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile?
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile has a molecular weight of 252.74 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile is sourced from PubChem (CID 115231106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).