4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid

C14H21NO2 — CID 20738362

IUPAC4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
SMILESCC(C)N(C)CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)15(3)10-4-5-12-6-8-13(9-7-12)14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyLGQFMDICNJSIOC-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.66
Rot. Bonds6

About 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid

4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid (PubChem CID 20738362) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
PubChem CID20738362
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
SMILESCC(C)N(C)CCCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)15(3)10-4-5-12-6-8-13(9-7-12)14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyLGQFMDICNJSIOC-UHFFFAOYSA-N
XLogP2.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(6-methylheptyl)benzoic acid
CID 70349425
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
4-(3-methoxybutyl)benzoic acid
CID 117111500
4-[(5S)-5-methylnonyl]benzoic acid
CID 18641316
4-[2-[butan-2-yl(ethyl)amino]ethyl]benzoic acid
CID 167283550
4-[4-(4-methylhexyl)phenyl]benzoic acid
CID 19028475
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-(4-methyl-3-oxopentyl)benzoic acid
CID 157191269

Frequently Asked Questions

What is the IUPAC name of 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid?
The IUPAC name of 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid (CID 20738362) is 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid.
What is the SMILES notation for 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid?
The canonical SMILES for 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid is CC(C)N(C)CCCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid?
The InChIKey is LGQFMDICNJSIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)15(3)10-4-5-12-6-8-13(9-7-12)14(16)17/h6-9,11H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid?
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid is sourced from PubChem (CID 20738362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).