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

C16H25NO2 — CID 82531873

IUPAC[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
SMILESCC(C)CCNc1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,11-13,17H,8-10H2,1-4H3
InChIKeyQRIQCDKGAYAXCY-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.10
Rot. Bonds7

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

[3-(3-methylbutylamino)phenyl] 3-methylbutanoate (PubChem CID 82531873) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is [3-(3-methylbutylamino)phenyl] 3-methylbutanoate.

Molecular Properties

Compound Name[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
PubChem CID82531873
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name[3-(3-methylbutylamino)phenyl] 3-methylbutanoate
SMILESCC(C)CCNc1cccc(OC(=O)CC(C)C)c1
InChIInChI=1S/C16H25NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,11-13,17H,8-10H2,1-4H3
InChIKeyQRIQCDKGAYAXCY-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

[4-(3-methylbutylamino)phenyl] 3-methylbutanoate
CID 82531862
[3-(3-methylbutylamino)phenyl] 3-methylbut-2-enoate
CID 82531870
(3-ethylphenyl) 3-methylbutanoate
CID 91711230
[3-(3-methylbutylamino)phenyl]urea
CID 43744542
2-methyl-N-[3-(3-methylbutylamino)phenyl]propanamide
CID 43725728
N-(3-methylbutyl)-2-[3-(trifluoromethoxy)anilino]acetamide
CID 61062823
methyl 2-(3-propan-2-yloxyanilino)acetate
CID 19829935
3-N-(2-aminoethyl)-1-N-(3-methylbutyl)benzene-1,3-diamine
CID 170004129
(3-methylphenyl) 4-methylpentanoate
CID 78776851
[3-(3,5,5-trimethylhexanoyloxy)phenyl] 3,5,5-trimethylhexanoate
CID 73426539
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
2-(3-methoxyanilino)-N-(3-methylbutyl)propanamide
CID 43112828

Frequently Asked Questions

What is the IUPAC name of [3-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The IUPAC name of [3-(3-methylbutylamino)phenyl] 3-methylbutanoate (CID 82531873) is [3-(3-methylbutylamino)phenyl] 3-methylbutanoate.
What is the SMILES notation for [3-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The canonical SMILES for [3-(3-methylbutylamino)phenyl] 3-methylbutanoate is CC(C)CCNc1cccc(OC(=O)CC(C)C)c1.
What is the InChIKey of [3-(3-methylbutylamino)phenyl] 3-methylbutanoate?
The InChIKey is QRIQCDKGAYAXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12(2)8-9-17-14-6-5-7-15(11-14)19-16(18)10-13(3)4/h5-7,11-13,17H,8-10H2,1-4H3.
What are the key properties of [3-(3-methylbutylamino)phenyl] 3-methylbutanoate?
[3-(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 [3-(3-methylbutylamino)phenyl] 3-methylbutanoate is sourced from PubChem (CID 82531873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).