3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid

C14H19NO4 — CID 66096422

IUPAC3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
SMILESCC(CN)(CCc1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-14(8-15,7-13(16)17)5-4-10-2-3-11-12(6-10)19-9-18-11/h2-3,6H,4-5,7-9,15H2,1H3,(H,16,17)
InChIKeyHFNRMWVLFLZCSW-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.79
Rot. Bonds6

About 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid

3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid (PubChem CID 66096422) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
PubChem CID66096422
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid
SMILESCC(CN)(CCc1ccc2c(c1)OCO2)CC(=O)O
InChIInChI=1S/C14H19NO4/c1-14(8-15,7-13(16)17)5-4-10-2-3-11-12(6-10)19-9-18-11/h2-3,6H,4-5,7-9,15H2,1H3,(H,16,17)
InChIKeyHFNRMWVLFLZCSW-UHFFFAOYSA-N
XLogP1.79
TPSA81.78 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 ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3-dimethylpentanoic acid
CID 62930551
ethyl 4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-methylbutanoate
CID 55047904
4-(1,3-benzodioxol-5-yl)-2-N,2-N-diethyl-2-methylbutane-1,2-diamine
CID 24696093
3-(aminomethyl)-5-(4-methoxyphenyl)-3-methylpentanoic acid
CID 66097459
2-[2-(1,3-benzodioxol-5-yl)ethyl-methylamino]-2-methylpropanoic acid
CID 115128143
3-(1,3-benzodioxol-5-yl)propan-1-ol;propanoic acid
CID 175171619
N-(3-amino-2,2-dimethylpropyl)-2-(1,3-benzodioxol-5-yl)-N-methylacetamide
CID 119654330
4-(1,3-benzodioxol-5-yl)-2-N,2-dimethyl-2-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 115985607
(3R)-5-(1,3-benzodioxol-5-yl)-3-methylpent-1-yn-3-ol
CID 672503
4-(1,3-benzodioxol-5-yl)-2-methyl-2-N-propylbutane-1,2-diamine
CID 62066747
2-(1,3-benzodioxol-5-yl)acetic acid;hydrochloride
CID 67706541
1-amino-3-(1,3-benzodioxol-5-yl)-2-methylpropan-2-ol
CID 82023642

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid?
The IUPAC name of 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid (CID 66096422) is 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid.
What is the SMILES notation for 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid?
The canonical SMILES for 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid is CC(CN)(CCc1ccc2c(c1)OCO2)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid?
The InChIKey is HFNRMWVLFLZCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(8-15,7-13(16)17)5-4-10-2-3-11-12(6-10)19-9-18-11/h2-3,6H,4-5,7-9,15H2,1H3,(H,16,17).
What are the key properties of 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid?
3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-(1,3-benzodioxol-5-yl)-3-methylpentanoic acid is sourced from PubChem (CID 66096422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).