5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid

C16H26N2O3 — CID 102998109

IUPAC5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
SMILESCCN(CCCN(C)C)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O3/c1-5-18(10-6-9-17(2)3)12-13-7-8-15(21-4)14(11-13)16(19)20/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,19,20)
InChIKeyZAZJHXWIOPDHCE-UHFFFAOYSA-N
MW294.40 g/mol
LogP2.17
Rot. Bonds9

About 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid

5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid (PubChem CID 102998109) has the molecular formula C16H26N2O3 and a molecular weight of 294.40 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
PubChem CID102998109
Molecular FormulaC16H26N2O3
Molecular Weight294.40 g/mol
Exact Mass294.19
IUPAC Name5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid
SMILESCCN(CCCN(C)C)Cc1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C16H26N2O3/c1-5-18(10-6-9-17(2)3)12-13-7-8-15(21-4)14(11-13)16(19)20/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,19,20)
InChIKeyZAZJHXWIOPDHCE-UHFFFAOYSA-N
XLogP2.17
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
5-[[2-ethoxyethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 81067675
2-methoxy-5-[[methyl(2-methylbutan-2-yl)amino]methyl]benzoic acid
CID 65339608
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
5-ethyl-2-methoxybenzoic acid
CID 20721149
4-[[3-(diethylamino)propyl-ethylamino]methyl]-2-methoxyphenol
CID 102999096
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylbutan-1-amine
CID 60688736
3-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]propanoic acid
CID 65062420
5-[[3-(dimethylamino)propyl-ethylamino]methyl]furan-2-carboxylic acid
CID 102994678
5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339601
5-[(N,3-dimethylanilino)methyl]-2-methoxybenzoic acid
CID 65339079

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid?
The IUPAC name of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid (CID 102998109) is 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid.
What is the SMILES notation for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid?
The canonical SMILES for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid is CCN(CCCN(C)C)Cc1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid?
The InChIKey is ZAZJHXWIOPDHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-5-18(10-6-9-17(2)3)12-13-7-8-15(21-4)14(11-13)16(19)20/h7-8,11H,5-6,9-10,12H2,1-4H3,(H,19,20).
What are the key properties of 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid?
5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid has a molecular weight of 294.40 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(dimethylamino)propyl-ethylamino]methyl]-2-methoxybenzoic acid is sourced from PubChem (CID 102998109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).