4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid

C14H21NO2 — CID 114485386

IUPAC4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
SMILESCCCN(CC)Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-4-8-15(5-2)10-13-7-6-12(14(16)17)9-11(13)3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyLVAUROBYNIQZMQ-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.93
Rot. Bonds6

About 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid

4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid (PubChem CID 114485386) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
PubChem CID114485386
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid
SMILESCCCN(CC)Cc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H21NO2/c1-4-8-15(5-2)10-13-7-6-12(14(16)17)9-11(13)3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17)
InChIKeyLVAUROBYNIQZMQ-UHFFFAOYSA-N
XLogP2.93
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 ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
4-bromo-3-[(dipropylamino)methyl]benzoic acid
CID 165452109
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-[[butyl(ethyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114483347
3-methyl-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 114485374
3-[[[2-(dimethylamino)-2-oxoethyl]-propylamino]methyl]-4-fluorobenzoic acid
CID 107452233
4-[[ethyl(3-hydroxypropyl)amino]methyl]-3-methylbenzenecarbothioamide
CID 114482038
3-carboxyphenolate;N,N-diethylpropan-1-amine
CID 54677139
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543

Frequently Asked Questions

What is the IUPAC name of 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid (CID 114485386) is 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid is CCCN(CC)Cc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid?
The InChIKey is LVAUROBYNIQZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-8-15(5-2)10-13-7-6-12(14(16)17)9-11(13)3/h6-7,9H,4-5,8,10H2,1-3H3,(H,16,17).
What are the key properties of 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid?
4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid has a molecular weight of 235.33 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[ethyl(propyl)amino]methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).