3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile

C16H22N2O2 — CID 95633268

IUPAC3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESCOc1cccc(CN(CCC#N)C[C@H]2CCOC2)c1
InChIInChI=1S/C16H22N2O2/c1-19-16-5-2-4-14(10-16)11-18(8-3-7-17)12-15-6-9-20-13-15/h2,4-5,10,15H,3,6,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyWBNDCFCFDRXGQJ-OAHLLOKOSA-N
MW274.36 g/mol
LogP2.45
Rot. Bonds7

About 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile

3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile (PubChem CID 95633268) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
PubChem CID95633268
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
SMILESCOc1cccc(CN(CCC#N)C[C@H]2CCOC2)c1
InChIInChI=1S/C16H22N2O2/c1-19-16-5-2-4-14(10-16)11-18(8-3-7-17)12-15-6-9-20-13-15/h2,4-5,10,15H,3,6,8-9,11-13H2,1H3/t15-/m1/s1
InChIKeyWBNDCFCFDRXGQJ-OAHLLOKOSA-N
XLogP2.45
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxyphenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 56794343
3-[(2,5-dichlorophenyl)methyl-(oxolan-3-ylmethyl)amino]propanenitrile
CID 75373487
3-[(2-chloro-5-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100642111
3-[(4-chloro-2-fluorophenyl)methyl-[[(3S)-oxolan-3-yl]methyl]amino]propanenitrile
CID 100637311
N-ethyl-2-(3-methoxyphenyl)-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 94186811
1-cyclopropyl-3-[(3-methoxyphenyl)methyl]-1-(oxolan-3-ylmethyl)urea
CID 86999387
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
4-[(3-methoxyphenyl)methyl-methylamino]butanenitrile
CID 60690539
3-[2-cyclopentylethyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile
CID 96509650
2-methoxy-N-(oxolan-3-ylmethyl)-N-(thiophen-2-ylmethyl)ethanamine
CID 50953739
N-ethyl-3-[[(3-methoxyphenyl)methyl-methylamino]methyl]oxan-4-amine
CID 103059827
1-(3-methoxyphenyl)-2-[methyl(oxolan-3-ylmethyl)amino]ethanol
CID 111799291

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile?
The IUPAC name of 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile (CID 95633268) is 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile.
What is the SMILES notation for 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile?
The canonical SMILES for 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile is COc1cccc(CN(CCC#N)C[C@H]2CCOC2)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile?
The InChIKey is WBNDCFCFDRXGQJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-19-16-5-2-4-14(10-16)11-18(8-3-7-17)12-15-6-9-20-13-15/h2,4-5,10,15H,3,6,8-9,11-13H2,1H3/t15-/m1/s1.
What are the key properties of 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile?
3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile has a molecular weight of 274.36 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)methyl-[[(3R)-oxolan-3-yl]methyl]amino]propanenitrile is sourced from PubChem (CID 95633268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).