1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile

C13H16N2O — CID 116943647

IUPAC1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(C(N)C2(C#N)CCC2)cc1
InChIInChI=1S/C13H16N2O/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6,12H,2,7-8,15H2,1H3
InChIKeyVXWJOFFTIZOUGU-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.39
Rot. Bonds3

About 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile

1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile (PubChem CID 116943647) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
PubChem CID116943647
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
SMILESCOc1ccc(C(N)C2(C#N)CCC2)cc1
InChIInChI=1S/C13H16N2O/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6,12H,2,7-8,15H2,1H3
InChIKeyVXWJOFFTIZOUGU-UHFFFAOYSA-N
XLogP2.39
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino-(3-chloro-4-ethoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943692
1-[amino-(1,2-dimethylbenzimidazol-5-yl)methyl]cyclobutane-1-carbonitrile
CID 116943729
1-[amino-(3-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 116943746
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229
1-[hydroxy-(4-methoxyphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79131144
1-[hydroxy-(4-methoxyphenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 79129101
1-[amino-(2,5-difluoro-4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile
CID 116943739
1-[hydroxy-(6-methoxy-2-pyridinyl)methyl]cyclobutane-1-carbonitrile
CID 103348695
1-[amino-(2-methyl-3H-benzimidazol-5-yl)methyl]cyclopropane-1-carbonitrile
CID 116942996
1-[(4-ethoxyphenyl)-(methylamino)methyl]cyclobutane-1-carbonitrile
CID 116958660
2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 10866844
[(1-methoxycyclobutyl)-(4-methoxyphenyl)methyl]hydrazine
CID 105270350

Frequently Asked Questions

What is the IUPAC name of 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile (CID 116943647) is 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile is COc1ccc(C(N)C2(C#N)CCC2)cc1.
What is the InChIKey of 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
The InChIKey is VXWJOFFTIZOUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-11-5-3-10(4-6-11)12(15)13(9-14)7-2-8-13/h3-6,12H,2,7-8,15H2,1H3.
What are the key properties of 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile?
1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(4-methoxyphenyl)methyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 116943647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).