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

C12H17NO2 — CID 39241525

IUPAC4-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-3-8-13(2)9-10-4-6-11(7-5-10)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyZBRNVZRTJVYWBB-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.23
Rot. Bonds5

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

4-[[methyl(propyl)amino]methyl]benzoic acid (PubChem CID 39241525) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 4-[[methyl(propyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(propyl)amino]methyl]benzoic acid
PubChem CID39241525
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name4-[[methyl(propyl)amino]methyl]benzoic acid
SMILESCCCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-3-8-13(2)9-10-4-6-11(7-5-10)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15)
InChIKeyZBRNVZRTJVYWBB-UHFFFAOYSA-N
XLogP2.23
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-[[4-[[methyl(propyl)amino]methyl]phenyl]methyl]propan-1-amine
CID 138737865
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
bicyclo[2.2.0]hexa-1,3,5-triene;4-[[ethyl(methyl)amino]methyl]benzoic acid;hydrochloride
CID 70353921
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
4-[[4,4-dimethylpentyl(methyl)amino]methyl]benzoic acid
CID 114209635
4-[[[ethyl(propyl)carbamoyl]-methylamino]methyl]benzoic acid
CID 61194167
4-[[methyl(propyl)amino]methyl]benzenecarbothioamide
CID 43271278
4-[[2-tert-butylsulfonylethyl(methyl)amino]methyl]benzoic acid
CID 106727455
4-[[methyl(3-methylbut-2-enyl)amino]methyl]benzoic acid
CID 54886019
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(propyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(propyl)amino]methyl]benzoic acid (CID 39241525) is 4-[[methyl(propyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(propyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(propyl)amino]methyl]benzoic acid is CCCN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[methyl(propyl)amino]methyl]benzoic acid?
The InChIKey is ZBRNVZRTJVYWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-8-13(2)9-10-4-6-11(7-5-10)12(14)15/h4-7H,3,8-9H2,1-2H3,(H,14,15).
What are the key properties of 4-[[methyl(propyl)amino]methyl]benzoic acid?
4-[[methyl(propyl)amino]methyl]benzoic acid has a molecular weight of 207.27 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(propyl)amino]methyl]benzoic acid is sourced from PubChem (CID 39241525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).