4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid

C13H17NO3 — CID 107149818

IUPAC4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
SMILESCCCNC1(C(=O)O)COCc2ccccc21
InChIInChI=1S/C13H17NO3/c1-2-7-14-13(12(15)16)9-17-8-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyCPJMXXQMHQNJMB-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.50
Rot. Bonds4

About 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid

4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid (PubChem CID 107149818) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
PubChem CID107149818
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid
SMILESCCCNC1(C(=O)O)COCc2ccccc21
InChIInChI=1S/C13H17NO3/c1-2-7-14-13(12(15)16)9-17-8-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3,(H,15,16)
InChIKeyCPJMXXQMHQNJMB-UHFFFAOYSA-N
XLogP1.50
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(propylamino)-2,3-dihydroindene-1-carboxamide
CID 60796921
4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
CID 107149890
methyl 4-(3-azidopropylamino)-1,3-dihydroisochromene-4-carboxylate
CID 107149902
2-chloro-N-[4-(hydroxymethyl)-1,3-dihydroisochromen-4-yl]acetamide
CID 122622134
4-[acetyl(methyl)amino]-1,3-dihydroisochromene-4-carboxylic acid
CID 107149881
4-(2-hydroxyethoxy)-1,3-dihydroisochromene-4-carboxylic acid
CID 107150454
4-(oxolan-2-ylmethylamino)-1,3-dihydroisochromene-4-carboxamide
CID 107149776
4-(4-fluoroanilino)-1,3-dihydroisochromene-4-carboxamide
CID 107149775
4-piperidin-1-yl-1,3-dihydroisochromene-4-carboxylic acid
CID 107150090
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938
[4-(2,2,2-trifluoroethylamino)-1,3-dihydroisochromen-4-yl]methanol
CID 107150102
1-anilino-2,3-dihydroindene-1-carboxylic acid
CID 12740130

Frequently Asked Questions

What is the IUPAC name of 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The IUPAC name of 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid (CID 107149818) is 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid.
What is the SMILES notation for 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The canonical SMILES for 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid is CCCNC1(C(=O)O)COCc2ccccc21.
What is the InChIKey of 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The InChIKey is CPJMXXQMHQNJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-7-14-13(12(15)16)9-17-8-10-5-3-4-6-11(10)13/h3-6,14H,2,7-9H2,1H3,(H,15,16).
What are the key properties of 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid?
4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propylamino)-1,3-dihydroisochromene-4-carboxylic acid is sourced from PubChem (CID 107149818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).