2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid

C16H26N2O3 — CID 63726897

IUPAC2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
SMILESCN(C)CCCN(C)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H26N2O3/c1-17(2)10-6-11-18(3)12-7-13-21-15-9-5-4-8-14(15)16(19)20/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,19,20)
InChIKeyPFSRVAQPUWSHMM-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.04
Rot. Bonds10

About 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid

2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid (PubChem CID 63726897) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid.

Molecular Properties

Compound Name2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
PubChem CID63726897
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
SMILESCN(C)CCCN(C)CCCOc1ccccc1C(=O)O
InChIInChI=1S/C16H26N2O3/c1-17(2)10-6-11-18(3)12-7-13-21-15-9-5-4-8-14(15)16(19)20/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,19,20)
InChIKeyPFSRVAQPUWSHMM-UHFFFAOYSA-N
XLogP2.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 22683833
2-butoxybenzoic acid;carbonic acid
CID 137455653
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[[2-hydroxyethyl(methyl)amino]methoxy]benzoic acid
CID 20985961
2-(3-carboxypropoxy)benzoic acid
CID 14661645
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
2-(3-tert-butylsulfanylpropoxy)benzoic acid
CID 55180903
4-[3-(dimethylamino)propoxy]pyridine-3-carboxylic acid
CID 81225280

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid?
The IUPAC name of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid (CID 63726897) is 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid.
What is the SMILES notation for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid?
The canonical SMILES for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid is CN(C)CCCN(C)CCCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid?
The InChIKey is PFSRVAQPUWSHMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-17(2)10-6-11-18(3)12-7-13-21-15-9-5-4-8-14(15)16(19)20/h4-5,8-9H,6-7,10-13H2,1-3H3,(H,19,20).
What are the key properties of 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid?
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid has a molecular weight of 294.39 g/mol, XLogP of 2.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid is sourced from PubChem (CID 63726897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).