2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid

C13H20N2O2 — CID 107112199

IUPAC2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)CCN(C)C
InChIInChI=1S/C13H20N2O2/c1-10-6-5-7-11(13(16)17)12(10)15(4)9-8-14(2)3/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyNWJGUPLSOJZNME-UHFFFAOYSA-N
MW236.31 g/mol
LogP1.69
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid

2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid (PubChem CID 107112199) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
PubChem CID107112199
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1N(C)CCN(C)C
InChIInChI=1S/C13H20N2O2/c1-10-6-5-7-11(13(16)17)12(10)15(4)9-8-14(2)3/h5-7H,8-9H2,1-4H3,(H,16,17)
InChIKeyNWJGUPLSOJZNME-UHFFFAOYSA-N
XLogP1.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(dimethylamino)ethyl-methylamino]-3-nitrobenzoic acid
CID 112576925
3-methyl-2-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 107112043
3-methyl-2-[methyl(oxan-4-ylmethyl)amino]benzoic acid
CID 107112201
2-[(5-bromothiophen-3-yl)methyl-methylamino]-3-methylbenzoic acid
CID 107112113
2-(dimethylamino)benzene-1,3-dicarboxylic acid
CID 22767033
2-[1-methoxypropan-2-yl(methyl)amino]-3-methylbenzoic acid
CID 107112082
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
2-(N-carboxy-2-methylanilino)-3-methylbenzoic acid
CID 173215689
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654
2-[(2-bromo-3-methylbenzoyl)-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107981567
3-methyl-2-[methyl(2-phenylethyl)amino]benzenecarbothioamide
CID 107108366

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid (CID 107112199) is 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1N(C)CCN(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid?
The InChIKey is NWJGUPLSOJZNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-10-6-5-7-11(13(16)17)12(10)15(4)9-8-14(2)3/h5-7H,8-9H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid?
2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid has a molecular weight of 236.31 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-methylamino]-3-methylbenzoic acid is sourced from PubChem (CID 107112199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).