1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile

C16H22N2O — CID 115245090

IUPAC1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1c(C)c(C)cc(C)c1NCC1(C#N)CCC1
InChIInChI=1S/C16H22N2O/c1-11-8-12(2)14(15(19-4)13(11)3)18-10-16(9-17)6-5-7-16/h8,18H,5-7,10H2,1-4H3
InChIKeyKZPMCZYLWGZIFQ-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.73
Rot. Bonds4

About 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile

1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile (PubChem CID 115245090) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
PubChem CID115245090
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile
SMILESCOc1c(C)c(C)cc(C)c1NCC1(C#N)CCC1
InChIInChI=1S/C16H22N2O/c1-11-8-12(2)14(15(19-4)13(11)3)18-10-16(9-17)6-5-7-16/h8,18H,5-7,10H2,1-4H3
InChIKeyKZPMCZYLWGZIFQ-UHFFFAOYSA-N
XLogP3.73
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethoxy-6-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245077
1-[(2-methoxy-4,6-dimethylanilino)methyl]cyclopropane-1-carbonitrile
CID 115241999
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026
1-[(2-methoxy-3,4,6-trimethylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837181
1-[[2-(4-methoxy-3,5-dimethylphenyl)ethylamino]methyl]cyclopropane-1-carbonitrile
CID 115242542
1-[[(2-methoxy-4,5-dimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245252
2-[[2-(2-methoxy-3,4,6-trimethylphenyl)-2-methylpropyl]amino]acetonitrile
CID 115131588
1-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929209
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929250
1-[[(2,4,6-trimethylphenyl)methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245250
4-(2-methoxy-3,4,6-trimethylanilino)butan-2-one
CID 115235463
1-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 65376799

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile (CID 115245090) is 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile is COc1c(C)c(C)cc(C)c1NCC1(C#N)CCC1.
What is the InChIKey of 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile?
The InChIKey is KZPMCZYLWGZIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-11-8-12(2)14(15(19-4)13(11)3)18-10-16(9-17)6-5-7-16/h8,18H,5-7,10H2,1-4H3.
What are the key properties of 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile?
1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methoxy-3,4,6-trimethylanilino)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).