3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid

C14H21NO2 — CID 43571320

IUPAC3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-4-13(5-2)15(3)10-11-7-6-8-12(9-11)14(16)17/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyGUSMAOBXQZGKKW-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.01
Rot. Bonds6

About 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid

3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (PubChem CID 43571320) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
PubChem CID43571320
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
SMILESCCC(CC)N(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C14H21NO2/c1-4-13(5-2)15(3)10-11-7-6-8-12(9-11)14(16)17/h6-9,13H,4-5,10H2,1-3H3,(H,16,17)
InChIKeyGUSMAOBXQZGKKW-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
CID 122029332
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-[[methyl(2-phenylethyl)amino]methyl]benzoic acid
CID 65486667
3-ethylbenzoic acid;propane
CID 177324794
3-[[[3-[[[3-[[[3-[[[3-[[[3-[[benzoyl(ethyl)amino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoyl]-ethylamino]methyl]benzoic acid
CID 56590718
3-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573622
3-[[methyl(prop-2-ynyl)amino]methyl]benzoic acid
CID 167716180
3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
2-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 65339124
3-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl-methylamino]methyl]benzoic acid
CID 122029038

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid (CID 43571320) is 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is CCC(CC)N(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
The InChIKey is GUSMAOBXQZGKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-13(5-2)15(3)10-11-7-6-8-12(9-11)14(16)17/h6-9,13H,4-5,10H2,1-3H3,(H,16,17).
What are the key properties of 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid?
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid has a molecular weight of 235.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 43571320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).