2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid

C12H19N3O2 — CID 115545898

IUPAC2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
SMILESCCN(C)CCNc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H19N3O2/c1-3-15(2)8-7-14-10-6-4-5-9(11(10)13)12(16)17/h4-6,14H,3,7-8,13H2,1-2H3,(H,16,17)
InChIKeyKVEWJUGHYAJXSI-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.33
Rot. Bonds6

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

2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid (PubChem CID 115545898) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
PubChem CID115545898
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
SMILESCCN(C)CCNc1cccc(C(=O)O)c1N
InChIInChI=1S/C12H19N3O2/c1-3-15(2)8-7-14-10-6-4-5-9(11(10)13)12(16)17/h4-6,14H,3,7-8,13H2,1-2H3,(H,16,17)
InChIKeyKVEWJUGHYAJXSI-UHFFFAOYSA-N
XLogP1.33
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-[2-[ethyl(methyl)amino]ethylamino]benzoic acid
CID 114907266
2-amino-3-[[3-(butan-2-ylamino)-3-oxopropyl]amino]benzoic acid
CID 115545678
2-amino-3-(2-cyclopropylethylamino)benzoic acid
CID 115546421
2-amino-3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]benzoic acid
CID 113411034
2-amino-3-[1-(dimethylamino)propan-2-ylamino]benzoic acid
CID 82950414
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
2-amino-3-chloro-N-[2-[ethyl(methyl)amino]ethyl]benzamide
CID 113331749
2-[2-[ethyl(methyl)amino]ethylamino]-5-nitrobenzoic acid
CID 55097837
2-[2-[ethyl(methyl)amino]ethylcarbamoyl-methylamino]benzoic acid
CID 62636872
2-amino-3-(4-imidazol-1-ylbutylamino)benzoic acid
CID 115545705
N'-ethyl-N-(2-methoxyphenyl)-N'-methylethane-1,2-diamine
CID 143024311
2-amino-3-[(4-ethyl-1,2,4-triazol-3-yl)methylamino]benzoic acid
CID 114170962

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The IUPAC name of 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid (CID 115545898) is 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The canonical SMILES for 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid is CCN(C)CCNc1cccc(C(=O)O)c1N.
What is the InChIKey of 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
The InChIKey is KVEWJUGHYAJXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-15(2)8-7-14-10-6-4-5-9(11(10)13)12(16)17/h4-6,14H,3,7-8,13H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid?
2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[ethyl(methyl)amino]ethylamino]benzoic acid is sourced from PubChem (CID 115545898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).