2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile

C18H28N2O — CID 64727995

IUPAC2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Oc1cccc(C(C)C)c1
InChIInChI=1S/C18H28N2O/c1-6-10-20-18(5,13-19)12-15(4)21-17-9-7-8-16(11-17)14(2)3/h7-9,11,14-15,20H,6,10,12H2,1-5H3
InChIKeyFAJUSNUYJLNKNS-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.25
Rot. Bonds8

About 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile

2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile (PubChem CID 64727995) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile.

Molecular Properties

Compound Name2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
PubChem CID64727995
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile
SMILESCCCNC(C)(C#N)CC(C)Oc1cccc(C(C)C)c1
InChIInChI=1S/C18H28N2O/c1-6-10-20-18(5,13-19)12-15(4)21-17-9-7-8-16(11-17)14(2)3/h7-9,11,14-15,20H,6,10,12H2,1-5H3
InChIKeyFAJUSNUYJLNKNS-UHFFFAOYSA-N
XLogP4.25
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-phenoxy-2-(propylamino)pentanenitrile
CID 64725209
2-methyl-N-[2-(3-propan-2-ylphenoxy)propyl]butan-2-amine
CID 55195324
N-tert-butyl-4-(3-propan-2-ylphenoxy)pentan-1-amine
CID 62453840
2-(ethylamino)-2-methyl-4-(4-propylphenoxy)pentanenitrile
CID 64727839
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64728224
4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 107667823
4-(3,4-dimethylphenoxy)-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64725409
2-methyl-4-(3-methylphenoxy)-2-(propylamino)pentan-1-ol
CID 64802099
2-methyl-4-(2-propan-2-yloxyethoxy)-2-(propylamino)pentanenitrile
CID 64726379
2-(3-propan-2-ylphenoxy)propan-1-ol
CID 82075961

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile?
The IUPAC name of 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile (CID 64727995) is 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile.
What is the SMILES notation for 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile?
The canonical SMILES for 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile is CCCNC(C)(C#N)CC(C)Oc1cccc(C(C)C)c1.
What is the InChIKey of 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile?
The InChIKey is FAJUSNUYJLNKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-6-10-20-18(5,13-19)12-15(4)21-17-9-7-8-16(11-17)14(2)3/h7-9,11,14-15,20H,6,10,12H2,1-5H3.
What are the key properties of 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile?
2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(3-propan-2-ylphenoxy)-2-(propylamino)pentanenitrile is sourced from PubChem (CID 64727995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).