2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid

C15H21NO3 — CID 104524864

IUPAC2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
SMILESCCCNC1(CC(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C15H21NO3/c1-3-8-16-15(9-14(17)18)11(2)10-19-13-7-5-4-6-12(13)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeySGGHEAGSBNUGNC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.38
Rot. Bonds5

About 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid

2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid (PubChem CID 104524864) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
PubChem CID104524864
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
SMILESCCCNC1(CC(=O)O)c2ccccc2OCC1C
InChIInChI=1S/C15H21NO3/c1-3-8-16-15(9-14(17)18)11(2)10-19-13-7-5-4-6-12(13)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeySGGHEAGSBNUGNC-UHFFFAOYSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
2-[4-(ethylamino)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 113422733
[4-(cyclopentylamino)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524708
[4-(cycloheptylamino)-3-methyl-2,3-dihydrochromen-4-yl]methanol
CID 104524707
4-[acetyl(propyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524518
4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
ethyl 2-[4-(dimethylamino)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 104524790
methyl 2-[4-(aminomethyl)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 113422738
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524499
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
3-methyl-N-propylspiro[2,3-dihydrochromene-4,2'-oxane]-4'-amine
CID 104524773

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid?
The IUPAC name of 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid (CID 104524864) is 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid is CCCNC1(CC(=O)O)c2ccccc2OCC1C.
What is the InChIKey of 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid?
The InChIKey is SGGHEAGSBNUGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-3-8-16-15(9-14(17)18)11(2)10-19-13-7-5-4-6-12(13)15/h4-7,11,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid?
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid is sourced from PubChem (CID 104524864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).