4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile

C16H24N2O — CID 63027244

IUPAC4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cccc(C(C)C)c1
InChIInChI=1S/C16H24N2O/c1-4-9-18-15(12-17)8-10-19-16-7-5-6-14(11-16)13(2)3/h5-7,11,13,15,18H,4,8-10H2,1-3H3
InChIKeyGBNVTVGDICWWPO-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.47
Rot. Bonds8

About 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile

4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile (PubChem CID 63027244) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
PubChem CID63027244
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile
SMILESCCCNC(C#N)CCOc1cccc(C(C)C)c1
InChIInChI=1S/C16H24N2O/c1-4-9-18-15(12-17)8-10-19-16-7-5-6-14(11-16)13(2)3/h5-7,11,13,15,18H,4,8-10H2,1-3H3
InChIKeyGBNVTVGDICWWPO-UHFFFAOYSA-N
XLogP3.47
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(ethylamino)-4-(3-propan-2-ylphenoxy)butanenitrile
CID 63027246
4-(3-methoxyphenoxy)-2-(propylamino)butanenitrile
CID 55144295
2-(3-ethoxyphenyl)-2-(propylamino)acetonitrile
CID 60873158
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 55088741
2-(propylamino)-4-(2,3,6-trimethylphenoxy)butanenitrile
CID 63028844
N-[1-cyclopropyl-2-(3-propan-2-ylphenoxy)ethyl]propan-1-amine
CID 63914018
4-(3-ethoxyphenoxy)-N-propylbutan-2-amine
CID 62337664
3-methyl-N-[2-(3-propan-2-ylphenoxy)ethyl]butan-1-amine
CID 55088692
4-(2-tert-butylphenoxy)-2-(propylamino)butanenitrile
CID 63029977
N-[1-[3-[2-(dimethylamino)ethoxy]phenyl]ethyl]propan-1-amine
CID 43280026
N-[1-[3-(3-ethoxypropoxy)phenyl]ethyl]propan-1-amine
CID 65176727

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile?
The IUPAC name of 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile (CID 63027244) is 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile.
What is the SMILES notation for 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile?
The canonical SMILES for 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile is CCCNC(C#N)CCOc1cccc(C(C)C)c1.
What is the InChIKey of 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile?
The InChIKey is GBNVTVGDICWWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-4-9-18-15(12-17)8-10-19-16-7-5-6-14(11-16)13(2)3/h5-7,11,13,15,18H,4,8-10H2,1-3H3.
What are the key properties of 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile?
4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile has a molecular weight of 260.38 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenoxy)-2-(propylamino)butanenitrile is sourced from PubChem (CID 63027244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).