2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile

C17H26N2O — CID 107667835

IUPAC2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
SMILESCCC(C)c1ccc(OCCCC(N)(C#N)CC)cc1
InChIInChI=1S/C17H26N2O/c1-4-14(3)15-7-9-16(10-8-15)20-12-6-11-17(19,5-2)13-18/h7-10,14H,4-6,11-12,19H2,1-3H3
InChIKeyDGXXRANZVPBLRB-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.99
Rot. Bonds8

About 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile

2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile (PubChem CID 107667835) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile.

Molecular Properties

Compound Name2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
PubChem CID107667835
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile
SMILESCCC(C)c1ccc(OCCCC(N)(C#N)CC)cc1
InChIInChI=1S/C17H26N2O/c1-4-14(3)15-7-9-16(10-8-15)20-12-6-11-17(19,5-2)13-18/h7-10,14H,4-6,11-12,19H2,1-3H3
InChIKeyDGXXRANZVPBLRB-UHFFFAOYSA-N
XLogP3.99
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(4-butan-2-ylphenoxy)-2-ethyl-2-(methylamino)pentanenitrile
CID 107667825
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
2-amino-5-butan-2-yloxy-2-ethylpentanenitrile
CID 106804662
6-(4-butan-2-ylphenoxy)hexan-3-amine
CID 107664234
5-[4-[(1S)-1-aminoethyl]phenoxy]-2,2-dimethylpentanenitrile
CID 65256682
2-amino-2-ethyl-5-(4-methoxyphenyl)sulfanylpentanenitrile
CID 106805172
4-(4-butan-2-ylphenoxy)-2-(cyclopropylamino)-2-methylbutanenitrile
CID 107667842
2-amino-2-ethyl-5-(2-methylphenoxy)pentanenitrile
CID 106804572
4-(4-butan-2-ylphenoxy)-2-(ethylamino)butanenitrile
CID 107667821
methyl 2-amino-4-(4-butan-2-ylphenoxy)-2-methylbutanoate
CID 107667958
2-(4-butan-2-ylphenoxy)-N-methylethanamine
CID 107664179
5-(4-butan-2-ylphenoxy)pentanethioamide
CID 107664949

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile?
The IUPAC name of 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile (CID 107667835) is 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile.
What is the SMILES notation for 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile?
The canonical SMILES for 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile is CCC(C)c1ccc(OCCCC(N)(C#N)CC)cc1.
What is the InChIKey of 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile?
The InChIKey is DGXXRANZVPBLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-4-14(3)15-7-9-16(10-8-15)20-12-6-11-17(19,5-2)13-18/h7-10,14H,4-6,11-12,19H2,1-3H3.
What are the key properties of 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile?
2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile has a molecular weight of 274.41 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-butan-2-ylphenoxy)-2-ethylpentanenitrile is sourced from PubChem (CID 107667835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).