1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile

C16H22N2O — CID 115245252

IUPAC1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(C)cc1CNCC1(C#N)CCC1
InChIInChI=1S/C16H22N2O/c1-12-7-14(15(19-3)8-13(12)2)9-18-11-16(10-17)5-4-6-16/h7-8,18H,4-6,9,11H2,1-3H3
InChIKeyMLAUCZNNXCOCLI-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.10
Rot. Bonds5

About 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile

1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile (PubChem CID 115245252) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
PubChem CID115245252
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(C)c(C)cc1CNCC1(C#N)CCC1
InChIInChI=1S/C16H22N2O/c1-12-7-14(15(19-3)8-13(12)2)9-18-11-16(10-17)5-4-6-16/h7-8,18H,4-6,9,11H2,1-3H3
InChIKeyMLAUCZNNXCOCLI-UHFFFAOYSA-N
XLogP3.10
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile 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

1-[[(2,5-dimethoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242210
1-[[(2-methoxy-5-methylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242207
1-[[(2,4,5-trimethylphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242262
1-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242214
1-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929182
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245250
3-[[(2,5-dimethoxyphenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247965
1-[(2,4-dimethoxy-6-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245077
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929195
1-[[(2,4,5-trimethoxyphenyl)methylamino]methyl]cyclobutan-1-ol
CID 115621533
1-[[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242514

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile (CID 115245252) is 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile is COc1cc(C)c(C)cc1CNCC1(C#N)CCC1.
What is the InChIKey of 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile?
The InChIKey is MLAUCZNNXCOCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-7-14(15(19-3)8-13(12)2)9-18-11-16(10-17)5-4-6-16/h7-8,18H,4-6,9,11H2,1-3H3.
What are the key properties of 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile?
1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).