2-[(4-aminooxan-3-yl)methyl]benzonitrile

C13H16N2O — CID 71649115

IUPAC2-[(4-aminooxan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1COCCC1N
InChIInChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2
InChIKeyQWCMAAQXPJPLSA-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.46
Rot. Bonds2

About 2-[(4-aminooxan-3-yl)methyl]benzonitrile

2-[(4-aminooxan-3-yl)methyl]benzonitrile (PubChem CID 71649115) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-[(4-aminooxan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-aminooxan-3-yl)methyl]benzonitrile
PubChem CID71649115
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-[(4-aminooxan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1COCCC1N
InChIInChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2
InChIKeyQWCMAAQXPJPLSA-UHFFFAOYSA-N
XLogP1.46
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile
CID 155757719
4-(3-Amino-4-fluoro-1-methoxybutan-2-yl)benzonitrile
CID 129313442
3-(4-fluorobenzyl)tetrahydro-2H-pyran-4-amine
CID 71649112
3-(3-fluorobenzyl)tetrahydro-2H-pyran-4-amine
CID 71649114
3-(2-fluorobenzyl)tetrahydro-2H-pyran-4-amine
CID 71649117
2-[2-(4-Fluorooxan-4-yl)phenyl]ethanamine
CID 84725268
1-[2-(4-Fluorooxan-4-yl)phenyl]ethanamine
CID 84725270
2-[2-[(4-Fluorooxan-4-yl)methyl]phenyl]ethanamine
CID 84727497
1-[2-[(4-Fluorooxan-4-yl)methyl]phenyl]ethanamine
CID 84727499
1-[2-(4-Fluorooxan-4-yl)phenyl]propan-2-amine
CID 84727527
3-[2-(4-Fluorooxan-4-yl)phenyl]propan-1-amine
CID 84727529
(3S,4S)-3-[(3-fluorophenyl)methyl]oxan-4-amine
CID 95934408

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminooxan-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-aminooxan-3-yl)methyl]benzonitrile (CID 71649115) is 2-[(4-aminooxan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-aminooxan-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-aminooxan-3-yl)methyl]benzonitrile is N#Cc1ccccc1CC1COCCC1N.
What is the InChIKey of 2-[(4-aminooxan-3-yl)methyl]benzonitrile?
The InChIKey is QWCMAAQXPJPLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12-13H,5-7,9,15H2.
What are the key properties of 2-[(4-aminooxan-3-yl)methyl]benzonitrile?
2-[(4-aminooxan-3-yl)methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.46, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminooxan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 71649115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).