1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile

C16H22N2O — CID 115245491

IUPAC1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(CCN(C)CC2(C#N)CCC2)cc1
InChIInChI=1S/C16H22N2O/c1-18(13-16(12-17)9-3-10-16)11-8-14-4-6-15(19-2)7-5-14/h4-7H,3,8-11,13H2,1-2H3
InChIKeyXKCXSRPXRRHVCM-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.86
Rot. Bonds6

About 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile

1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile (PubChem CID 115245491) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
PubChem CID115245491
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(CCN(C)CC2(C#N)CCC2)cc1
InChIInChI=1S/C16H22N2O/c1-18(13-16(12-17)9-3-10-16)11-8-14-4-6-15(19-2)7-5-14/h4-7H,3,8-11,13H2,1-2H3
InChIKeyXKCXSRPXRRHVCM-UHFFFAOYSA-N
XLogP2.86
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[1-(aminomethyl)cyclobutyl]methyl]-2-(4-methoxyphenyl)-N-methylethanamine
CID 115245958
3-[[2-(3-methoxyphenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248223
1-[[(4-ethylphenyl)methyl-methylamino]methyl]cyclobutane-1-carbonitrile
CID 115245332
1-[(2,4-dimethoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245139
1-[[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242583
3-[[2-(4-fluorophenyl)ethyl-methylamino]methyl]oxetane-3-carbonitrile
CID 115248197
1-[(2-chloro-4-methoxy-N-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245166
2-[2-(4-methoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129671
2-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]-3-methylbutanenitrile
CID 115254684
1-[[2-(2-methoxy-5-methylphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242577
1-[[2-(5-fluoro-2-methoxyphenyl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242579
2-N-[2-(4-methoxyphenyl)ethyl]-2-N-methylcyclohexane-1,2-diamine
CID 102639912

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile (CID 115245491) is 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile is COc1ccc(CCN(C)CC2(C#N)CCC2)cc1.
What is the InChIKey of 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile?
The InChIKey is XKCXSRPXRRHVCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-18(13-16(12-17)9-3-10-16)11-8-14-4-6-15(19-2)7-5-14/h4-7H,3,8-11,13H2,1-2H3.
What are the key properties of 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile?
1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile has a molecular weight of 258.36 g/mol, XLogP of 2.86, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4-methoxyphenyl)ethyl-methylamino]methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 115245491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).