3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid

C17H17NO3 — CID 107149095

IUPAC3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1COCc2ccccc21
InChIInChI=1S/C17H17NO3/c1-11-6-7-12(17(19)20)8-15(11)18-16-10-21-9-13-4-2-3-5-14(13)16/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyXWVSSPOIBKOHAA-UHFFFAOYSA-N
MW283.33 g/mol
LogP3.38
Rot. Bonds3

About 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid

3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid (PubChem CID 107149095) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
PubChem CID107149095
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1COCc2ccccc21
InChIInChI=1S/C17H17NO3/c1-11-6-7-12(17(19)20)8-15(11)18-16-10-21-9-13-4-2-3-5-14(13)16/h2-8,16,18H,9-10H2,1H3,(H,19,20)
InChIKeyXWVSSPOIBKOHAA-UHFFFAOYSA-N
XLogP3.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-fluoro-2-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148821
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
CID 107148944
N-(2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148719
N-(3-methoxy-2,4-dimethylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149119
N-(2-methoxy-5-methylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148789
N-(2,4-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148757
3-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-4-methylbenzoic acid
CID 81251511
N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
(4R)-4-[(2,2,2-trifluoroacetyl)amino]-3,4-dihydro-1H-isochromene-7-carboxylic acid
CID 167733372
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
8-(3,4-dihydro-1H-isochromen-4-ylamino)-N-(2-hydroxyethyl)-N,2,3-trimethylimidazo[1,2-a]pyridine-6-carboxamide
CID 57432317
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid?
The IUPAC name of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid (CID 107149095) is 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid.
What is the SMILES notation for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid?
The canonical SMILES for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1NC1COCc2ccccc21.
What is the InChIKey of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid?
The InChIKey is XWVSSPOIBKOHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c1-11-6-7-12(17(19)20)8-15(11)18-16-10-21-9-13-4-2-3-5-14(13)16/h2-8,16,18H,9-10H2,1H3,(H,19,20).
What are the key properties of 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid?
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid has a molecular weight of 283.33 g/mol, XLogP of 3.38, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid is sourced from PubChem (CID 107149095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).