4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile

C14H19ClN2O — CID 115231812

IUPAC4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cc(C)c(CN(C)CCCC#N)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-11-8-14(18-3)13(15)9-12(11)10-17(2)7-5-4-6-16/h8-9H,4-5,7,10H2,1-3H3
InChIKeyHXBXHCCOZFBHLP-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.39
Rot. Bonds6

About 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile

4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile (PubChem CID 115231812) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
PubChem CID115231812
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile
SMILESCOc1cc(C)c(CN(C)CCCC#N)cc1Cl
InChIInChI=1S/C14H19ClN2O/c1-11-8-14(18-3)13(15)9-12(11)10-17(2)7-5-4-6-16/h8-9H,4-5,7,10H2,1-3H3
InChIKeyHXBXHCCOZFBHLP-UHFFFAOYSA-N
XLogP3.39
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-methoxy-4,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231797
4-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]butanenitrile
CID 115231827
3-[(5-chloro-2-methoxy-4-methylphenyl)methyl-methylamino]propanenitrile
CID 115230970
4-[(2-methoxy-4,6-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231844
1-(5-chloro-4-methoxy-2-methylphenyl)-N,N-dimethylmethanamine
CID 70849706
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetic acid
CID 82483229
4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
2-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]acetamide
CID 115259987
3-[methyl-[(2,4,5-trimethylphenyl)methyl]amino]propanenitrile
CID 115230986
2-[(2,5-dichloro-4-methoxyphenyl)methyl-methylamino]acetonitrile
CID 75482847
2-[2-(5-chloro-4-methoxy-2-methylphenyl)ethylamino]acetonitrile
CID 115131221
3-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propan-1-ol
CID 115216939

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile?
The IUPAC name of 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile (CID 115231812) is 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile is COc1cc(C)c(CN(C)CCCC#N)cc1Cl.
What is the InChIKey of 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile?
The InChIKey is HXBXHCCOZFBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-11-8-14(18-3)13(15)9-12(11)10-17(2)7-5-4-6-16/h8-9H,4-5,7,10H2,1-3H3.
What are the key properties of 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile?
4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-4-methoxy-2-methylphenyl)methyl-methylamino]butanenitrile is sourced from PubChem (CID 115231812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).