[4-(3-methylbutylamino)phenyl] 3-methylbutanoate

C16H25NO2 — CID 82531862

IUPAC[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
SMILESCC(C)CCNc1ccc(OC(=O)CC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-17-14-5-7-15(8-6-14)19-16(18)11-13(3)4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyDKXRBTPTAMNRGC-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.10
Rot. Bonds7

About [4-(3-methylbutylamino)phenyl] 3-methylbutanoate

[4-(3-methylbutylamino)phenyl] 3-methylbutanoate (PubChem CID 82531862) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [4-(3-methylbutylamino)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
PubChem CID82531862
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
SMILESCC(C)CCNc1ccc(OC(=O)CC(C)C)cc1
InChIInChI=1S/C16H25NO2/c1-12(2)9-10-17-14-5-7-15(8-6-14)19-16(18)11-13(3)4/h5-8,12-13,17H,9-11H2,1-4H3
InChIKeyDKXRBTPTAMNRGC-UHFFFAOYSA-N
XLogP4.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531873
2-(4-methoxyphenyl)-N-[4-(3-methylbutylamino)phenyl]acetamide
CID 112985099
1-[4-(3-methylbutylamino)phenyl]propan-1-one
CID 95443510
bis[4-(dodecylamino)phenyl] 2-hydroxybutanedioate
CID 174992512
N-(3-methylbutyl)-3-(4-propan-2-yloxyanilino)propanamide
CID 109031931
N-ethyl-2-[4-(3-methylbutylamino)phenyl]acetamide
CID 43737544
[4-[(2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]phenyl] 3-methylbutanoate
CID 9150134
2-(4-ethoxyanilino)-N-(3-methylbutyl)acetamide
CID 39364243
N-[4-(3-methylbutylamino)phenyl]-4-propan-2-yloxybenzenesulfonamide
CID 112985174
[4-(propylamino)phenyl] acetate
CID 82532444
(4-methoxyphenyl) 4-methylpentanoate
CID 78780467
(2S)-2-amino-3-[4-(3-methylbutanoyloxy)phenyl]propanoic acid
CID 142661871

Frequently Asked Questions

What is the IUPAC name of [4-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The IUPAC name of [4-(3-methylbutylamino)phenyl] 3-methylbutanoate (CID 82531862) is [4-(3-methylbutylamino)phenyl] 3-methylbutanoate.
What is the SMILES notation for [4-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The canonical SMILES for [4-(3-methylbutylamino)phenyl] 3-methylbutanoate is CC(C)CCNc1ccc(OC(=O)CC(C)C)cc1.
What is the InChIKey of [4-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The InChIKey is DKXRBTPTAMNRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)9-10-17-14-5-7-15(8-6-14)19-16(18)11-13(3)4/h5-8,12-13,17H,9-11H2,1-4H3.
What are the key properties of [4-(3-methylbutylamino)phenyl] 3-methylbutanoate?
[4-(3-methylbutylamino)phenyl] 3-methylbutanoate has a molecular weight of 263.38 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methylbutylamino)phenyl] 3-methylbutanoate is sourced from PubChem (CID 82531862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).