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

C17H26N2O — CID 115493084

IUPAC3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
SMILESCCCCc1ccc(OCC(C)(C#N)NCCC)cc1
InChIInChI=1S/C17H26N2O/c1-4-6-7-15-8-10-16(11-9-15)20-14-17(3,13-18)19-12-5-2/h8-11,19H,4-7,12,14H2,1-3H3
InChIKeyNXWZMJARMPTLMS-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.69
Rot. Bonds9

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

3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile (PubChem CID 115493084) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
PubChem CID115493084
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile
SMILESCCCCc1ccc(OCC(C)(C#N)NCCC)cc1
InChIInChI=1S/C17H26N2O/c1-4-6-7-15-8-10-16(11-9-15)20-14-17(3,13-18)19-12-5-2/h8-11,19H,4-7,12,14H2,1-3H3
InChIKeyNXWZMJARMPTLMS-UHFFFAOYSA-N
XLogP3.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-butylphenoxy)-2-methyl-2-(methylamino)propanenitrile
CID 113322741
2-(ethylamino)-2-methyl-6-(4-propylphenoxy)hexanenitrile
CID 62548403
2-amino-3-(4-butylphenoxy)-2-cyclopropylpropanenitrile
CID 115493082
2-amino-3-(4-butylphenoxy)-2-methylpropan-1-ol
CID 113322785
2-(3-azidopropylamino)-4-(4-methoxyphenyl)-2-methylbutanenitrile
CID 66188502
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027
2,2-dimethyl-5-(4-propylphenoxy)pentanenitrile
CID 65257814
2-(ethylamino)-2-methyl-4-(4-propylphenoxy)pentanenitrile
CID 64727839
2-(cyclopropylamino)-2-methyl-4-(4-propylphenoxy)butanenitrile
CID 62549087
3-(4-butylphenoxy)-2-(cyclopropylamino)-2-methylpropanoic acid
CID 115493172
2,2-dimethyl-5-[4-(propylaminomethyl)phenoxy]pentanenitrile
CID 65256293

Frequently Asked Questions

What is the IUPAC name of 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile (CID 115493084) is 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile is CCCCc1ccc(OCC(C)(C#N)NCCC)cc1.
What is the InChIKey of 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile?
The InChIKey is NXWZMJARMPTLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-6-7-15-8-10-16(11-9-15)20-14-17(3,13-18)19-12-5-2/h8-11,19H,4-7,12,14H2,1-3H3.
What are the key properties of 3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile?
3-(4-butylphenoxy)-2-methyl-2-(propylamino)propanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.69, 9 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-(propylamino)propanenitrile is sourced from PubChem (CID 115493084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).