2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid

C16H15NO4 — CID 17157857

IUPAC2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO4/c18-16(19)13-4-2-1-3-12(13)9-17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,17H,8-10H2,(H,18,19)
InChIKeyUSLQDPISBWXDEF-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.40
Rot. Bonds5

About 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid

2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid (PubChem CID 17157857) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
PubChem CID17157857
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
SMILESO=C(O)c1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H15NO4/c18-16(19)13-4-2-1-3-12(13)9-17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,17H,8-10H2,(H,18,19)
InChIKeyUSLQDPISBWXDEF-UHFFFAOYSA-N
XLogP2.40
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophen-2-yl]acetic acid
CID 82886489
2-(1,3-benzodioxol-5-ylmethylamino)-3-fluorobenzoic acid
CID 62905244
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 3769404
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-[[(4-fluorophenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17158189
1-(1,3-benzodioxol-5-yl)-N-[(4-methoxynaphthalen-1-yl)methyl]methanamine;oxalic acid
CID 17367399
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053223
2-(1,3-benzodioxol-5-yl)-N-[2-(ethylaminomethyl)phenyl]acetamide
CID 119439603
6-(1,3-benzodioxol-5-ylmethylamino)pyridazine-3-carboxylic acid
CID 62907498
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid?
The IUPAC name of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid (CID 17157857) is 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid is O=C(O)c1ccccc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid?
The InChIKey is USLQDPISBWXDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-16(19)13-4-2-1-3-12(13)9-17-8-11-5-6-14-15(7-11)21-10-20-14/h1-7,17H,8-10H2,(H,18,19).
What are the key properties of 2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid?
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.40, 5 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-ylmethylamino)methyl]benzoic acid is sourced from PubChem (CID 17157857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).