3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile

C15H22N2O — CID 113322741

IUPAC3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
SMILESCCCCc1ccc(OCC(C)(C#N)NC)cc1
InChIInChI=1S/C15H22N2O/c1-4-5-6-13-7-9-14(10-8-13)18-12-15(2,11-16)17-3/h7-10,17H,4-6,12H2,1-3H3
InChIKeyDMIFVFLVZAROMM-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.91
Rot. Bonds7

About 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile

3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile (PubChem CID 113322741) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
PubChem CID113322741
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
SMILESCCCCc1ccc(OCC(C)(C#N)NC)cc1
InChIInChI=1S/C15H22N2O/c1-4-5-6-13-7-9-14(10-8-13)18-12-15(2,11-16)17-3/h7-10,17H,4-6,12H2,1-3H3
InChIKeyDMIFVFLVZAROMM-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 115493084
2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
CID 115493082
2-(ethylamino)-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 62548403
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
4-[4-(difluoromethoxy)phenyl]-2-methyl-2-(methylamino)butanenitrile
CID 43114983
methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate
CID 115493155
2-(cyclopropylamino)-2-methyl-4-(4-propylphenoxy)butanenitrile
CID 62549087
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
2,2-dimethyl-4-(4-propylphenoxy)butanenitrile
CID 65256549

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile?
The IUPAC name of 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile (CID 113322741) is 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile.
What is the SMILES notation for 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile?
The canonical SMILES for 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile is CCCCc1ccc(OCC(C)(C#N)NC)cc1.
What is the InChIKey of 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile?
The InChIKey is DMIFVFLVZAROMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-4-5-6-13-7-9-14(10-8-13)18-12-15(2,11-16)17-3/h7-10,17H,4-6,12H2,1-3H3.
What are the key properties of 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile?
3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile is sourced from PubChem (CID 113322741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).