3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid

C15H17NO3 — CID 103248056

IUPAC3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
SMILESCCC(NCc1ccoc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-13(11-6-4-3-5-7-11)16-10-12-8-9-19-14(12)15(17)18/h3-9,13,16H,2,10H2,1H3,(H,17,18)
InChIKeyGIZSXXKRNCRJKK-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.22
Rot. Bonds6

About 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid

3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid (PubChem CID 103248056) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
PubChem CID103248056
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid
SMILESCCC(NCc1ccoc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H17NO3/c1-2-13(11-6-4-3-5-7-11)16-10-12-8-9-19-14(12)15(17)18/h3-9,13,16H,2,10H2,1H3,(H,17,18)
InChIKeyGIZSXXKRNCRJKK-UHFFFAOYSA-N
XLogP3.22
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylpentan-3-ylamino)methyl]furan-2-carboxylic acid
CID 103244149
methyl 3-[(1-phenylbutylamino)methyl]furan-2-carboxylate
CID 43234815
methyl 3-[[[(1S)-2-hydroxy-1-phenylethyl]amino]methyl]furan-2-carboxylate
CID 103922966
3-[(3-methylpentan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103244049
3-[(3-methylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103230406
2-[(1-phenylpropylamino)methyl]phenol
CID 62305715
3-[(1-hydroxypropan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103238278
3-[(3,3-dimethylbutan-2-ylamino)methyl]furan-2-carboxylic acid
CID 103265230
3-[(but-3-en-2-ylamino)methyl]furan-2-carboxylic acid
CID 103264913
3-[[1-(4-bromophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 103245714
3-[(1-cyclohexylpropylamino)methyl]furan-2-carboxylic acid
CID 103249972
3-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 103258080

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid (CID 103248056) is 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid is CCC(NCc1ccoc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid?
The InChIKey is GIZSXXKRNCRJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-2-13(11-6-4-3-5-7-11)16-10-12-8-9-19-14(12)15(17)18/h3-9,13,16H,2,10H2,1H3,(H,17,18).
What are the key properties of 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid?
3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpropylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 103248056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).