1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

C14H17NO4 — CID 115243068

IUPAC1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO4/c16-13(17)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)19-9-18-11/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyLTNFRCGISNOMQV-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.41
Rot. Bonds6

About 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid

1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 115243068) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID115243068
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H17NO4/c16-13(17)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)19-9-18-11/h1-2,7,15H,3-6,8-9H2,(H,16,17)
InChIKeyLTNFRCGISNOMQV-UHFFFAOYSA-N
XLogP1.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(ethylamino)acetamide
CID 115158021
1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544014
1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246621
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
3-(1,3-benzodioxol-5-yl)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]propanamide
CID 91954466
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-propylsulfanylacetamide
CID 87011212
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid (CID 115243068) is 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CNCCc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LTNFRCGISNOMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13(17)14(4-5-14)8-15-6-3-10-1-2-11-12(7-10)19-9-18-11/h1-2,7,15H,3-6,8-9H2,(H,16,17).
What are the key properties of 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid?
1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115243068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).