3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid

C15H15NO4 — CID 103250046

IUPAC3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNC1CCOc2ccccc21
InChIInChI=1S/C15H15NO4/c17-15(18)14-10(5-7-20-14)9-16-12-6-8-19-13-4-2-1-3-11(12)13/h1-5,7,12,16H,6,8-9H2,(H,17,18)
InChIKeyMQJSZNUISXMGSJ-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.59
Rot. Bonds4

About 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid

3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 103250046) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
PubChem CID103250046
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Name3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1occc1CNC1CCOc2ccccc21
InChIInChI=1S/C15H15NO4/c17-15(18)14-10(5-7-20-14)9-16-12-6-8-19-13-4-2-1-3-11(12)13/h1-5,7,12,16H,6,8-9H2,(H,17,18)
InChIKeyMQJSZNUISXMGSJ-UHFFFAOYSA-N
XLogP2.59
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43221297
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 51203429
1-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-(2-hydroxyethyl)urea
CID 97083391
N-(1H-indol-3-ylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 60663725
N-[(5-bromo-2-chlorophenyl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 103792365
methyl 5-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-3-carboxylate
CID 104585759
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]pyridine-2-carbonitrile
CID 62894751
2-(3,4-dihydro-2H-chromen-4-ylamino)acetonitrile
CID 62367299
N-[(5-methylthiophen-2-yl)methyl]-3,4-dihydro-2H-chromen-4-amine
CID 43223509
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromen-4-amine
CID 43190759
3-(3,4-dihydro-2H-chromen-4-ylamino)-2-hydroxypropanamide
CID 106171125
4-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]-2,6-difluorophenol
CID 79831854

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid (CID 103250046) is 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid is O=C(O)c1occc1CNC1CCOc2ccccc21.
What is the InChIKey of 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is MQJSZNUISXMGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c17-15(18)14-10(5-7-20-14)9-16-12-6-8-19-13-4-2-1-3-11(12)13/h1-5,7,12,16H,6,8-9H2,(H,17,18).
What are the key properties of 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid?
3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 273.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dihydro-2H-chromen-4-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103250046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).