4-[3-[methyl(propyl)amino]propoxy]benzoic acid

C14H21NO3 — CID 63069119

IUPAC4-[3-[methyl(propyl)amino]propoxy]benzoic acid
SMILESCCCN(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-3-9-15(2)10-4-11-18-13-7-5-12(6-8-13)14(16)17/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyLDBLZVPODADUTJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.50
Rot. Bonds8

About 4-[3-[methyl(propyl)amino]propoxy]benzoic acid

4-[3-[methyl(propyl)amino]propoxy]benzoic acid (PubChem CID 63069119) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[3-[methyl(propyl)amino]propoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl(propyl)amino]propoxy]benzoic acid
PubChem CID63069119
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[3-[methyl(propyl)amino]propoxy]benzoic acid
SMILESCCCN(C)CCCOc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-3-9-15(2)10-4-11-18-13-7-5-12(6-8-13)14(16)17/h5-8H,3-4,9-11H2,1-2H3,(H,16,17)
InChIKeyLDBLZVPODADUTJ-UHFFFAOYSA-N
XLogP2.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[methyl(2-methylsulfonylethyl)amino]propoxy]benzoic acid
CID 79844172
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
ethane;4-octoxybenzoic acid
CID 144740890
4-[3-[ethyl(propan-2-yl)amino]propoxy]benzoic acid
CID 63068770
4-[(dipropylamino)methoxy]benzoic acid
CID 20993709
4-[3-[methyl-(1-methylpiperidin-4-yl)amino]propoxy]benzoic acid
CID 20985865
4-(4-heptoxybenzoyl)oxybenzoic acid
CID 14872348
4-(4-octadecoxyphenoxy)carbonylbenzoic acid
CID 91941131
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-[3-[cyclohexyl(methyl)amino]propoxy]benzoic acid
CID 22681784
4-[2-[methyl-[2-(N-methylanilino)ethyl]amino]ethoxy]benzoic acid
CID 71207284

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl(propyl)amino]propoxy]benzoic acid?
The IUPAC name of 4-[3-[methyl(propyl)amino]propoxy]benzoic acid (CID 63069119) is 4-[3-[methyl(propyl)amino]propoxy]benzoic acid.
What is the SMILES notation for 4-[3-[methyl(propyl)amino]propoxy]benzoic acid?
The canonical SMILES for 4-[3-[methyl(propyl)amino]propoxy]benzoic acid is CCCN(C)CCCOc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl(propyl)amino]propoxy]benzoic acid?
The InChIKey is LDBLZVPODADUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-9-15(2)10-4-11-18-13-7-5-12(6-8-13)14(16)17/h5-8H,3-4,9-11H2,1-2H3,(H,16,17).
What are the key properties of 4-[3-[methyl(propyl)amino]propoxy]benzoic acid?
4-[3-[methyl(propyl)amino]propoxy]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl(propyl)amino]propoxy]benzoic acid is sourced from PubChem (CID 63069119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).