3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid

C17H17NO4 — CID 17058365

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4/c1-11-2-4-13(17(19)20)9-14(11)18-10-12-3-5-15-16(8-12)22-7-6-21-15/h2-5,8-9,18H,6-7,10H2,1H3,(H,19,20)
InChIKeyWAVVKDRABYJPKR-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.08
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid (PubChem CID 17058365) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
PubChem CID17058365
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NCc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H17NO4/c1-11-2-4-13(17(19)20)9-14(11)18-10-12-3-5-15-16(8-12)22-7-6-21-15/h2-5,8-9,18H,6-7,10H2,1H3,(H,19,20)
InChIKeyWAVVKDRABYJPKR-UHFFFAOYSA-N
XLogP3.08
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-4-(1,3-benzodioxol-5-ylmethylamino)benzoic acid
CID 62905782
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-4-methylbenzoic acid
CID 4849086
2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-2-methylpropanoic acid
CID 115127938
methyl 3-[(3-chloro-4-methylphenyl)methylamino]-4-methylbenzoate
CID 106816300
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
4-(1,3-benzodioxol-5-ylmethylamino)-2,5-dimethylphenol
CID 106953607
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-2-methylpropanoic acid
CID 75417912
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
4-[(4-carboxyphenyl)methylamino]-3-methylbenzoic acid
CID 65348016
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dimethylbenzamide
CID 670710
N-cyclopropyl-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-nitrobenzamide
CID 51300912

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid (CID 17058365) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid?
The InChIKey is WAVVKDRABYJPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-2-4-13(17(19)20)9-14(11)18-10-12-3-5-15-16(8-12)22-7-6-21-15/h2-5,8-9,18H,6-7,10H2,1H3,(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid has a molecular weight of 299.33 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylbenzoic acid is sourced from PubChem (CID 17058365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).