3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile

C13H16N2O — CID 114480582

IUPAC3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1CCOC1
InChIInChI=1S/C13H16N2O/c1-10-6-11(7-14)2-3-12(10)8-15-13-4-5-16-9-13/h2-3,6,13,15H,4-5,8-9H2,1H3
InChIKeyBFFHCZYODVFCQH-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.75
Rot. Bonds3

About 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile

3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile (PubChem CID 114480582) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
PubChem CID114480582
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile
SMILESCc1cc(C#N)ccc1CNC1CCOC1
InChIInChI=1S/C13H16N2O/c1-10-6-11(7-14)2-3-12(10)8-15-13-4-5-16-9-13/h2-3,6,13,15H,4-5,8-9H2,1H3
InChIKeyBFFHCZYODVFCQH-UHFFFAOYSA-N
XLogP1.75
TPSA45.05 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 ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(cyclopentylamino)methyl]-3-methylbenzonitrile
CID 114479554
3-methyl-4-(oxolan-3-yloxymethyl)benzonitrile
CID 114481616
4-[[(3-ethylcyclohexyl)amino]methyl]-3-methylbenzonitrile
CID 114480408
N-[(2,4,5-trimethylphenyl)methyl]oxan-3-amine
CID 55189666
3-methyl-4-[[(2-phenylcyclopropyl)amino]methyl]benzonitrile
CID 114480146
N-[(2,4,5-trimethylphenyl)methyl]oxan-4-amine
CID 43778528
4-[(4-cyano-2-methylphenyl)methyl]-N-methylmorpholine-3-carboxamide
CID 114481288
N-[(4-bromo-2-chlorophenyl)methyl]oxolan-3-amine
CID 115688940
4-[1-hydroxy-2-(oxolan-3-ylamino)ethyl]benzonitrile
CID 80713472
3-methyl-4-[[(1-methylcyclopropyl)amino]methyl]benzonitrile
CID 114480812
2-[(oxolan-3-ylamino)methyl]benzoic acid
CID 103258434
2-methyl-6-(oxolan-3-ylamino)pyridine-4-carbonitrile
CID 114766475

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile (CID 114480582) is 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile is Cc1cc(C#N)ccc1CNC1CCOC1.
What is the InChIKey of 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile?
The InChIKey is BFFHCZYODVFCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-6-11(7-14)2-3-12(10)8-15-13-4-5-16-9-13/h2-3,6,13,15H,4-5,8-9H2,1H3.
What are the key properties of 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile?
3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(oxolan-3-ylamino)methyl]benzonitrile is sourced from PubChem (CID 114480582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).