5-(5-chloro-2-methoxyanilino)pentanenitrile

C12H15ClN2O — CID 60678778

IUPAC5-(5-chloro-2-methoxyanilino)pentanenitrile
SMILESCOc1ccc(Cl)cc1NCCCCC#N
InChIInChI=1S/C12H15ClN2O/c1-16-12-6-5-10(13)9-11(12)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyGSYWVRGFFGLFAT-UHFFFAOYSA-N
MW238.72 g/mol
LogP3.45
Rot. Bonds6

About 5-(5-chloro-2-methoxyanilino)pentanenitrile

5-(5-chloro-2-methoxyanilino)pentanenitrile (PubChem CID 60678778) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 5-(5-chloro-2-methoxyanilino)pentanenitrile.

Molecular Properties

Compound Name5-(5-chloro-2-methoxyanilino)pentanenitrile
PubChem CID60678778
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name5-(5-chloro-2-methoxyanilino)pentanenitrile
SMILESCOc1ccc(Cl)cc1NCCCCC#N
InChIInChI=1S/C12H15ClN2O/c1-16-12-6-5-10(13)9-11(12)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3
InChIKeyGSYWVRGFFGLFAT-UHFFFAOYSA-N
XLogP3.45
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 53.45
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

5-(2,5-dimethoxyanilino)pentanenitrile
CID 60680727
5-chloro-N-(3-fluoropropyl)-2-methoxyaniline
CID 81106313
5-chloro-N-(2-fluoroethyl)-2-methoxyaniline
CID 80700235
5-chloro-2-methoxy-N-[2-(2-methylpropoxy)ethyl]aniline
CID 106451352
3-(5-chloro-2-methoxyanilino)-N-[(1S)-1-cyanopropyl]propanamide
CID 95286071
N-(4-chlorophenyl)-3-(2-cyanoethylamino)-4-methoxybenzenesulfonamide
CID 70614010
3-(5-chloro-2-methylanilino)propanenitrile
CID 39239305
5-chloro-N-(2-ethylbutyl)-2-methoxyaniline
CID 29289314
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
3-(3-aminopropylamino)-4-methoxybenzonitrile
CID 106951112
3-(2,4-dimethoxy-3-methylanilino)propanenitrile
CID 115230671
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methoxyanilino)pentanenitrile?
The IUPAC name of 5-(5-chloro-2-methoxyanilino)pentanenitrile (CID 60678778) is 5-(5-chloro-2-methoxyanilino)pentanenitrile.
What is the SMILES notation for 5-(5-chloro-2-methoxyanilino)pentanenitrile?
The canonical SMILES for 5-(5-chloro-2-methoxyanilino)pentanenitrile is COc1ccc(Cl)cc1NCCCCC#N.
What is the InChIKey of 5-(5-chloro-2-methoxyanilino)pentanenitrile?
The InChIKey is GSYWVRGFFGLFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-16-12-6-5-10(13)9-11(12)15-8-4-2-3-7-14/h5-6,9,15H,2-4,8H2,1H3.
What are the key properties of 5-(5-chloro-2-methoxyanilino)pentanenitrile?
5-(5-chloro-2-methoxyanilino)pentanenitrile has a molecular weight of 238.72 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methoxyanilino)pentanenitrile is sourced from PubChem (CID 60678778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).