3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid

C18H19NO3 — CID 122034586

IUPAC3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid
SMILESCc1cccc2c1OCC(NCc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C18H19NO3/c1-12-4-2-6-14-9-16(11-22-17(12)14)19-10-13-5-3-7-15(8-13)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyLFQYIHIGGQNUKV-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.79
Rot. Bonds4

About 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid

3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid (PubChem CID 122034586) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid
PubChem CID122034586
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid
SMILESCc1cccc2c1OCC(NCc1cccc(C(=O)O)c1)C2
InChIInChI=1S/C18H19NO3/c1-12-4-2-6-14-9-16(11-22-17(12)14)19-10-13-5-3-7-15(8-13)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21)
InChIKeyLFQYIHIGGQNUKV-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
1-(8-methyl-3,4-dihydro-2H-chromen-3-yl)-3-[[3-(3-methylphenyl)phenyl]methyl]urea
CID 154851015
3-[(oxan-3-ylamino)methyl]benzoic acid
CID 103251620
3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 105477425
3-[[(2,2-dimethyloxan-4-yl)amino]methyl]benzoic acid
CID 103261138
3-[(spiro[5.5]undecan-3-ylamino)methyl]benzoic acid
CID 122033330
3-[[(2-methylcyclopentyl)amino]methyl]benzoic acid
CID 103251324
4-[3-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenyl]-3-methylbenzamide
CID 58276465
3-[[[(1R,3S)-3-cyanocyclopentyl]amino]methyl]benzoic acid
CID 122129337
3-[[[3-(3-methoxyphenyl)cyclobutyl]amino]methyl]benzoic acid
CID 122035121
3-[[[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031637
N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-3-amine
CID 45244633

Frequently Asked Questions

What is the IUPAC name of 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid (CID 122034586) is 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid is Cc1cccc2c1OCC(NCc1cccc(C(=O)O)c1)C2.
What is the InChIKey of 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid?
The InChIKey is LFQYIHIGGQNUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3/c1-12-4-2-6-14-9-16(11-22-17(12)14)19-10-13-5-3-7-15(8-13)18(20)21/h2-8,16,19H,9-11H2,1H3,(H,20,21).
What are the key properties of 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid?
3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid has a molecular weight of 297.35 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122034586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).