3-[(3-methoxycyclobutyl)amino]benzonitrile

C12H14N2O — CID 104869053

IUPAC3-[(3-methoxycyclobutyl)amino]benzonitrile
SMILESCOC1CC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C12H14N2O/c1-15-12-6-11(7-12)14-10-4-2-3-9(5-10)8-13/h2-5,11-12,14H,6-7H2,1H3
InChIKeyQVMMWQDYXKBFPK-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.15
Rot. Bonds3

About 3-[(3-methoxycyclobutyl)amino]benzonitrile

3-[(3-methoxycyclobutyl)amino]benzonitrile (PubChem CID 104869053) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 3-[(3-methoxycyclobutyl)amino]benzonitrile.

Molecular Properties

Compound Name3-[(3-methoxycyclobutyl)amino]benzonitrile
PubChem CID104869053
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name3-[(3-methoxycyclobutyl)amino]benzonitrile
SMILESCOC1CC(Nc2cccc(C#N)c2)C1
InChIInChI=1S/C12H14N2O/c1-15-12-6-11(7-12)14-10-4-2-3-9(5-10)8-13/h2-5,11-12,14H,6-7H2,1H3
InChIKeyQVMMWQDYXKBFPK-UHFFFAOYSA-N
XLogP2.15
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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3-[(3-propan-2-ylcyclohexyl)amino]benzonitrile
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3-[[(3R)-pyrrolidin-3-yl]amino]benzonitrile
CID 124512100
3-[(1-cyclopropyl-5-methylpyrrolidin-3-yl)amino]benzonitrile
CID 115997321
3-[(5,5-dimethylthian-3-yl)amino]benzonitrile
CID 79955320
3-[(2,6-dimethylcyclohexyl)amino]benzonitrile
CID 43098261
2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
CID 104872170
3-[[3-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 64757163
3-[(2,4,4-trimethylcyclopentyl)amino]benzonitrile
CID 106661595
3-[(2,4-dimethylcyclohexyl)amino]benzonitrile
CID 64776776

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxycyclobutyl)amino]benzonitrile?
The IUPAC name of 3-[(3-methoxycyclobutyl)amino]benzonitrile (CID 104869053) is 3-[(3-methoxycyclobutyl)amino]benzonitrile.
What is the SMILES notation for 3-[(3-methoxycyclobutyl)amino]benzonitrile?
The canonical SMILES for 3-[(3-methoxycyclobutyl)amino]benzonitrile is COC1CC(Nc2cccc(C#N)c2)C1.
What is the InChIKey of 3-[(3-methoxycyclobutyl)amino]benzonitrile?
The InChIKey is QVMMWQDYXKBFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-15-12-6-11(7-12)14-10-4-2-3-9(5-10)8-13/h2-5,11-12,14H,6-7H2,1H3.
What are the key properties of 3-[(3-methoxycyclobutyl)amino]benzonitrile?
3-[(3-methoxycyclobutyl)amino]benzonitrile has a molecular weight of 202.26 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxycyclobutyl)amino]benzonitrile is sourced from PubChem (CID 104869053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).