2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid

C12H18N2O3 — CID 115545998

IUPAC2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H18N2O3/c1-14(7-4-8-17-2)10-6-3-5-9(11(10)13)12(15)16/h3,5-6H,4,7-8,13H2,1-2H3,(H,15,16)
InChIKeyYUFAQJHYADCTDD-UHFFFAOYSA-N
MW238.29 g/mol
LogP1.44
Rot. Bonds6

About 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid

2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid (PubChem CID 115545998) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
PubChem CID115545998
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid
SMILESCOCCCN(C)c1cccc(C(=O)O)c1N
InChIInChI=1S/C12H18N2O3/c1-14(7-4-8-17-2)10-6-3-5-9(11(10)13)12(15)16/h3,5-6H,4,7-8,13H2,1-2H3,(H,15,16)
InChIKeyYUFAQJHYADCTDD-UHFFFAOYSA-N
XLogP1.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[5-hydroxypentyl(methyl)amino]benzoic acid
CID 107203240
2-amino-3-fluoro-6-[3-methoxypropyl(methyl)amino]benzoic acid
CID 83206917
3-[3-methoxypropyl(methyl)amino]pyridine-4-carboxylic acid
CID 114288657
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
3-N-(3-methoxypropyl)-3-N,2-dimethylbenzene-1,3-diamine
CID 63062749
2-[3-methoxypropyl(methyl)amino]-5-sulfamoylbenzoic acid
CID 63009379
2-[3-methoxypropyl(methyl)amino]phenol
CID 134473103
2-amino-3-[2-(dimethylamino)ethyl-methylamino]benzamide
CID 115546160
2-(aminomethyl)-3-fluoro-N-(3-methoxypropyl)-N-methylaniline
CID 79517799
4-[3-methoxypropyl(methyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244760
6-[3-methoxypropyl(methyl)amino]pyridine-2-carboxylic acid
CID 63009746
1-[2-[2-methoxyethyl(methyl)amino]phenyl]ethanone
CID 61427259

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid?
The IUPAC name of 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid (CID 115545998) is 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid.
What is the SMILES notation for 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid?
The canonical SMILES for 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid is COCCCN(C)c1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid?
The InChIKey is YUFAQJHYADCTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-14(7-4-8-17-2)10-6-3-5-9(11(10)13)12(15)16/h3,5-6H,4,7-8,13H2,1-2H3,(H,15,16).
What are the key properties of 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid?
2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid has a molecular weight of 238.29 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-methoxypropyl(methyl)amino]benzoic acid is sourced from PubChem (CID 115545998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).