6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid

C19H19NO4 — CID 174203993

IUPAC6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
SMILESCc1cc2ccc(OCC(N)Cc3ccccc3)c(C(=O)O)c2o1
InChIInChI=1S/C19H19NO4/c1-12-9-14-7-8-16(17(19(21)22)18(14)24-12)23-11-15(20)10-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,22)
InChIKeyPRRWNITZJHTYOO-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.39
Rot. Bonds6

About 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid

6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid (PubChem CID 174203993) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
PubChem CID174203993
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid
SMILESCc1cc2ccc(OCC(N)Cc3ccccc3)c(C(=O)O)c2o1
InChIInChI=1S/C19H19NO4/c1-12-9-14-7-8-16(17(19(21)22)18(14)24-12)23-11-15(20)10-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,22)
InChIKeyPRRWNITZJHTYOO-UHFFFAOYSA-N
XLogP3.39
TPSA85.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[(2S)-2-amino-3-phenylpropoxy]-2-methyl-1,3-benzoxazole-4-carboxylic acid
CID 175774251
7-(2-amino-3-phenylpropoxy)quinoline-8-carboxylic acid
CID 174205346
methyl 5-(2-amino-3-phenylpropoxy)-2-methyl-1,3-benzoxazole-4-carboxylate
CID 175481355
6-[(2S)-2-amino-3-phenylpropoxy]-3-fluoroquinoline-5-carboxylic acid;dihydrochloride
CID 174173111
benzyl 2-[(2R)-2-amino-3-phenylpropoxy]-6-ethoxybenzoate
CID 165124818
(2S)-2-[[2-[(2R)-2-amino-3-phenylpropoxy]naphthalene-1-carbonyl]amino]butanedioic acid;hydrochloride
CID 174173069
1-(4-methylphenoxy)-3-phenylpropan-2-amine
CID 117241547
3-[(2R)-2-amino-3-phenylpropoxy]isoquinoline-4-carboxylic acid
CID 174173041
benzyl 2-(2-amino-3-phenylpropoxy)-4,6-dimethoxybenzoate;hydrochloride
CID 175481443
benzyl 6-(2-amino-3-phenylpropoxy)-3-fluoroquinoline-5-carboxylate;dihydrochloride
CID 175481446
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
acetic acid;[(2R)-2-amino-3-phenylpropyl] carbamate
CID 172866706

Frequently Asked Questions

What is the IUPAC name of 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid?
The IUPAC name of 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid (CID 174203993) is 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid is Cc1cc2ccc(OCC(N)Cc3ccccc3)c(C(=O)O)c2o1.
What is the InChIKey of 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid?
The InChIKey is PRRWNITZJHTYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-12-9-14-7-8-16(17(19(21)22)18(14)24-12)23-11-15(20)10-13-5-3-2-4-6-13/h2-9,15H,10-11,20H2,1H3,(H,21,22).
What are the key properties of 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid?
6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid has a molecular weight of 325.36 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-amino-3-phenylpropoxy)-2-methyl-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 174203993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).