4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile

C17H24N2O — CID 104849277

IUPAC4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
SMILESCCCC1(CCC)CN(c2ccc(C#N)cc2OC)C1
InChIInChI=1S/C17H24N2O/c1-4-8-17(9-5-2)12-19(13-17)15-7-6-14(11-18)10-16(15)20-3/h6-7,10H,4-5,8-9,12-13H2,1-3H3
InChIKeyOKXRWIJCCPAGCC-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.97
Rot. Bonds6

About 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile

4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile (PubChem CID 104849277) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
PubChem CID104849277
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile
SMILESCCCC1(CCC)CN(c2ccc(C#N)cc2OC)C1
InChIInChI=1S/C17H24N2O/c1-4-8-17(9-5-2)12-19(13-17)15-7-6-14(11-18)10-16(15)20-3/h6-7,10H,4-5,8-9,12-13H2,1-3H3
InChIKeyOKXRWIJCCPAGCC-UHFFFAOYSA-N
XLogP3.97
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methoxy-4-(3-methylazetidin-1-yl)benzonitrile
CID 104849244
3-methoxy-4-(4-methylpiperidin-1-yl)benzonitrile
CID 113460391
4-(5-ethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methoxybenzonitrile
CID 104850258
4-(3,5-dioxothiomorpholin-4-yl)-3-methoxybenzonitrile
CID 104849274
3-chloro-4-[4-(2-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 671275
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methoxybenzonitrile
CID 104849281
4-(3,3-dipropylazetidin-1-yl)-2-methoxybenzoic acid
CID 107209629
3-methoxy-4-sulfanylbenzonitrile
CID 4713200
1-(4-cyano-2-methoxyphenyl)-2,4-dioxopyrimidine-5-carbonitrile
CID 104850150
4-(aminomethyl)-3-methoxybenzonitrile
CID 18424090
3-hydroxy-4-methoxybenzonitrile;methanol
CID 174363107
4-[2-(dimethylamino)ethylamino]-3-methoxybenzonitrile
CID 104848661

Frequently Asked Questions

What is the IUPAC name of 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile?
The IUPAC name of 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile (CID 104849277) is 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile.
What is the SMILES notation for 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile?
The canonical SMILES for 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile is CCCC1(CCC)CN(c2ccc(C#N)cc2OC)C1.
What is the InChIKey of 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile?
The InChIKey is OKXRWIJCCPAGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-8-17(9-5-2)12-19(13-17)15-7-6-14(11-18)10-16(15)20-3/h6-7,10H,4-5,8-9,12-13H2,1-3H3.
What are the key properties of 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile?
4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3-dipropylazetidin-1-yl)-3-methoxybenzonitrile is sourced from PubChem (CID 104849277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).