3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile

C15H20N2O — CID 65161053

IUPAC3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
SMILESCN(CCCC1CCCO1)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O/c1-17(9-3-7-15-8-4-10-18-15)14-6-2-5-13(11-14)12-16/h2,5-6,11,15H,3-4,7-10H2,1H3
InChIKeyBITSVVAMHCMZAO-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.95
Rot. Bonds5

About 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile

3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile (PubChem CID 65161053) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
PubChem CID65161053
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
SMILESCN(CCCC1CCCO1)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O/c1-17(9-3-7-15-8-4-10-18-15)14-6-2-5-13(11-14)12-16/h2,5-6,11,15H,3-4,7-10H2,1H3
InChIKeyBITSVVAMHCMZAO-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzonitrile
CID 65161052
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
CID 77079691
4-N-methyl-4-N-[3-(oxolan-2-yl)propyl]benzene-1,4-diamine
CID 65162618
N'-methyl-N-[3-(oxolan-2-yl)propyl]-N'-phenylpropane-1,3-diamine
CID 65163921
2-[methyl(oxolan-2-ylmethyl)amino]quinoline-6-carbonitrile
CID 133443913
3-[methyl(4-phenylbutyl)amino]benzonitrile
CID 114333608
3-[3-(2-methoxyethoxy)propyl-methylamino]benzonitrile
CID 103409785
4-methyl-3-[3-(oxolan-2-yl)propylamino]benzonitrile
CID 65163795
3-[3-ethylsulfonylpropyl(methyl)amino]benzonitrile
CID 65092958
3-(6-cyano-2-pyridinyl)-N-methyl-N-[3-[(2R)-oxolan-2-yl]propyl]benzamide
CID 126444243
3-[methyl(1-oxaspiro[4.4]nonan-2-ylmethyl)amino]benzonitrile
CID 102898003
3-[aminomethyl(methyl)amino]benzonitrile;ethylcyclopropane
CID 171541289

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile?
The IUPAC name of 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile (CID 65161053) is 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile?
The canonical SMILES for 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile is CN(CCCC1CCCO1)c1cccc(C#N)c1.
What is the InChIKey of 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile?
The InChIKey is BITSVVAMHCMZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-17(9-3-7-15-8-4-10-18-15)14-6-2-5-13(11-14)12-16/h2,5-6,11,15H,3-4,7-10H2,1H3.
What are the key properties of 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile?
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile has a molecular weight of 244.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 65161053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).