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

C16H22N2O — CID 77079691

IUPAC4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
SMILESCN(CCCC1CCCO1)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-18(10-2-4-16-5-3-11-19-16)13-15-8-6-14(12-17)7-9-15/h6-9,16H,2-5,10-11,13H2,1H3
InChIKeyXWRIOUJXZWGYCA-UHFFFAOYSA-N
MW258.37 g/mol
LogP2.95
Rot. Bonds6

About 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile

4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile (PubChem CID 77079691) has the molecular formula C16H22N2O and a molecular weight of 258.37 g/mol. Its IUPAC name is 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
PubChem CID77079691
Molecular FormulaC16H22N2O
Molecular Weight258.37 g/mol
Exact Mass258.17
IUPAC Name4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile
SMILESCN(CCCC1CCCO1)Cc1ccc(C#N)cc1
InChIInChI=1S/C16H22N2O/c1-18(10-2-4-16-5-3-11-19-16)13-15-8-6-14(12-17)7-9-15/h6-9,16H,2-5,10-11,13H2,1H3
InChIKeyXWRIOUJXZWGYCA-UHFFFAOYSA-N
XLogP2.95
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65158366
4-[methyl-[2-(oxolan-2-yl)ethyl]amino]benzonitrile
CID 65161052
3-[methyl-[3-(oxolan-2-yl)propyl]amino]benzonitrile
CID 65161053
N-(4-cyanophenyl)-N-[2-[(2R)-oxolan-2-yl]ethyl]methanesulfonamide
CID 99858240
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
methyl 4-[[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]benzoate
CID 23964815
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]oxolane-2-carboxamide
CID 51081068
4-(oxolan-2-ylmethoxymethyl)benzonitrile
CID 24707627
N-(2-chloroethyl)-N-methyl-3-(oxolan-2-yl)propan-1-amine
CID 65165670
4-[[2-(dimethylamino)ethyl-methylamino]methyl]benzonitrile
CID 55149643
3-(4-cyanophenyl)-1-[[4-(dimethylamino)phenyl]methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 25348927
4-[[[(2S)-oxolan-2-yl]methylamino]methyl]benzonitrile
CID 1439821

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile (CID 77079691) is 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile is CN(CCCC1CCCO1)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile?
The InChIKey is XWRIOUJXZWGYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-18(10-2-4-16-5-3-11-19-16)13-15-8-6-14(12-17)7-9-15/h6-9,16H,2-5,10-11,13H2,1H3.
What are the key properties of 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile?
4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile has a molecular weight of 258.37 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[3-(oxolan-2-yl)propyl]amino]methyl]benzonitrile is sourced from PubChem (CID 77079691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).