2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile

C14H19ClN2O — CID 116960565

IUPAC2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc(Cl)cc(C)c1OC
InChIInChI=1S/C14H19ClN2O/c1-5-10(8-16)13(17-3)12-7-11(15)6-9(2)14(12)18-4/h6-7,10,13,17H,5H2,1-4H3
InChIKeyXLHINSIJERBWNJ-UHFFFAOYSA-N
MW266.77 g/mol
LogP3.47
Rot. Bonds5

About 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile

2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile (PubChem CID 116960565) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile.

Molecular Properties

Compound Name2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
PubChem CID116960565
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile
SMILESCCC(C#N)C(NC)c1cc(Cl)cc(C)c1OC
InChIInChI=1S/C14H19ClN2O/c1-5-10(8-16)13(17-3)12-7-11(15)6-9(2)14(12)18-4/h6-7,10,13,17H,5H2,1-4H3
InChIKeyXLHINSIJERBWNJ-UHFFFAOYSA-N
XLogP3.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-methoxy-4,5-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960538
2-[(2-methoxy-4,6-dimethylphenyl)-(methylamino)methyl]butanenitrile
CID 116960583
2-[(4-methoxy-3-propan-2-ylphenyl)-(methylamino)methyl]butanenitrile
CID 116960530
2-[methylamino-(2,3,4-trimethylphenyl)methyl]butanenitrile
CID 116960620
2-[(3,4-dimethoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960515
2-[(4-fluoro-3-methylphenyl)-(methylamino)methyl]butanenitrile
CID 116960512
amino-(5-chloro-2-methoxy-3-methylphenyl)methanethiol
CID 116939486
(5-chloro-2-methoxy-3-methylphenyl)-hydrazinylmethanamine
CID 116947459
2-[methylamino-(6-methyl-1,3-benzodioxol-5-yl)methyl]butanenitrile
CID 116960617
2-ethyl-1-(2-methoxy-3,5-dimethylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 116960807
1-(5-chloro-2-methoxy-3-methylphenyl)-N-methylmethanamine
CID 66679686
2-[(3-fluoro-4-methoxyphenyl)-(methylamino)methyl]butanenitrile
CID 116960518

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The IUPAC name of 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile (CID 116960565) is 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile.
What is the SMILES notation for 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The canonical SMILES for 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile is CCC(C#N)C(NC)c1cc(Cl)cc(C)c1OC.
What is the InChIKey of 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile?
The InChIKey is XLHINSIJERBWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-5-10(8-16)13(17-3)12-7-11(15)6-9(2)14(12)18-4/h6-7,10,13,17H,5H2,1-4H3.
What are the key properties of 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile?
2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile has a molecular weight of 266.77 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-methoxy-3-methylphenyl)-(methylamino)methyl]butanenitrile is sourced from PubChem (CID 116960565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).