2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile

C13H16N2O — CID 104872170

IUPAC2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
SMILESCOC1CC(Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C13H16N2O/c1-16-13-8-12(9-13)15-11-4-2-10(3-5-11)6-7-14/h2-5,12-13,15H,6,8-9H2,1H3
InChIKeyBTOCICULAMJVMF-UHFFFAOYSA-N
MW216.28 g/mol
LogP2.34
Rot. Bonds4

About 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile

2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile (PubChem CID 104872170) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
PubChem CID104872170
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile
SMILESCOC1CC(Nc2ccc(CC#N)cc2)C1
InChIInChI=1S/C13H16N2O/c1-16-13-8-12(9-13)15-11-4-2-10(3-5-11)6-7-14/h2-5,12-13,15H,6,8-9H2,1H3
InChIKeyBTOCICULAMJVMF-UHFFFAOYSA-N
XLogP2.34
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile (CID 104872170) is 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile is COC1CC(Nc2ccc(CC#N)cc2)C1.
What is the InChIKey of 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile?
The InChIKey is BTOCICULAMJVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-16-13-8-12(9-13)15-11-4-2-10(3-5-11)6-7-14/h2-5,12-13,15H,6,8-9H2,1H3.
What are the key properties of 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile?
2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-methoxycyclobutyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 104872170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).