2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid

C14H19NO4 — CID 5230063

IUPAC2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
SMILESCC(C)CCC(Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)3-5-11(14(16)17)15-10-4-6-12-13(7-10)19-8-18-12/h4,6-7,9,11,15H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyIVOAVTFVCWAAJC-UHFFFAOYSA-N
MW265.31 g/mol
LogP2.72
Rot. Bonds6

About 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid

2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid (PubChem CID 5230063) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
PubChem CID5230063
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid
SMILESCC(C)CCC(Nc1ccc2c(c1)OCO2)C(=O)O
InChIInChI=1S/C14H19NO4/c1-9(2)3-5-11(14(16)17)15-10-4-6-12-13(7-10)19-8-18-12/h4,6-7,9,11,15H,3,5,8H2,1-2H3,(H,16,17)
InChIKeyIVOAVTFVCWAAJC-UHFFFAOYSA-N
XLogP2.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-methylpropanoic acid
CID 62669555
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
(2S)-2-(1,3-benzodioxol-5-ylcarbamoylamino)pentanoic acid
CID 107565829
2-[[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]amino]pentanoic acid
CID 43631468
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
methyl 3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoate
CID 79391404
3-(1,3-benzodioxol-5-ylamino)butanethioamide
CID 82084106

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid?
The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid (CID 5230063) is 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid is CC(C)CCC(Nc1ccc2c(c1)OCO2)C(=O)O.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid?
The InChIKey is IVOAVTFVCWAAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9(2)3-5-11(14(16)17)15-10-4-6-12-13(7-10)19-8-18-12/h4,6-7,9,11,15H,3,5,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid?
2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylamino)-5-methylhexanoic acid is sourced from PubChem (CID 5230063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).