1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile

C15H19NO3 — CID 116929250

IUPAC1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(CC2(C#N)CCC2)cc(OC)c1OC
InChIInChI=1S/C15H19NO3/c1-17-12-7-11(8-13(18-2)14(12)19-3)9-15(10-16)5-4-6-15/h7-8H,4-6,9H2,1-3H3
InChIKeyITOLCDITDDLKPZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.95
Rot. Bonds5

About 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile

1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116929250) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116929250
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1cc(CC2(C#N)CCC2)cc(OC)c1OC
InChIInChI=1S/C15H19NO3/c1-17-12-7-11(8-13(18-2)14(12)19-3)9-15(10-16)5-4-6-15/h7-8H,4-6,9H2,1-3H3
InChIKeyITOLCDITDDLKPZ-UHFFFAOYSA-N
XLogP2.95
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]cyclopentane-1-carbonitrile
CID 65377847
[1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutyl]methanol
CID 116929645
1-[(4-methoxy-2,5-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929182
1-[(2-methoxy-5-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 65376622
1-[(3,5-dimethylphenyl)methyl]cyclohexane-1-carbonitrile
CID 65377840
1-[(5-chloro-4-methoxy-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929195
1-[(3-chloro-6-methoxy-2,4-dimethylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929209
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80601404
1-[(3,4,5-trimethoxyphenyl)methyl]cyclopropane-1-carboxylic acid
CID 94277738
1-[(5-ethyl-2-methoxyphenyl)methyl]cyclopropane-1-carbonitrile
CID 116837091
1-[(3-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 65389386

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile (CID 116929250) is 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile is COc1cc(CC2(C#N)CCC2)cc(OC)c1OC.
What is the InChIKey of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is ITOLCDITDDLKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-17-12-7-11(8-13(18-2)14(12)19-3)9-15(10-16)5-4-6-15/h7-8H,4-6,9H2,1-3H3.
What are the key properties of 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile?
1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 261.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4,5-trimethoxyphenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116929250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).