3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid

C19H21NO4 — CID 122030769

IUPAC3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H21NO4/c1-13(20-11-15-3-2-4-16(9-15)19(21)22)5-6-14-7-8-17-18(10-14)24-12-23-17/h2-4,7-10,13,20H,5-6,11-12H2,1H3,(H,21,22)
InChIKeyRKPJVCSTDSBDCA-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.22
Rot. Bonds7

About 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid

3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid (PubChem CID 122030769) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
PubChem CID122030769
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cccc(C(=O)O)c1
InChIInChI=1S/C19H21NO4/c1-13(20-11-15-3-2-4-16(9-15)19(21)22)5-6-14-7-8-17-18(10-14)24-12-23-17/h2-4,7-10,13,20H,5-6,11-12H2,1H3,(H,21,22)
InChIKeyRKPJVCSTDSBDCA-UHFFFAOYSA-N
XLogP3.22
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
3-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 45396767
2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 61348667
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454865
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
3-[[1-(5-methylthiophen-2-yl)propan-2-ylamino]methyl]benzoic acid
CID 103254218
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylbutan-2-ol
CID 65332790
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]benzoic acid
CID 17157857
3-[[[(2S)-1-[methyl(propan-2-yl)amino]propan-2-yl]amino]methyl]benzoic acid
CID 122034530

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid (CID 122030769) is 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid is CC(CCc1ccc2c(c1)OCO2)NCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid?
The InChIKey is RKPJVCSTDSBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-13(20-11-15-3-2-4-16(9-15)19(21)22)5-6-14-7-8-17-18(10-14)24-12-23-17/h2-4,7-10,13,20H,5-6,11-12H2,1H3,(H,21,22).
What are the key properties of 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid?
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid is sourced from PubChem (CID 122030769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).