5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid

C15H17NO3 — CID 82140564

IUPAC5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid
SMILESCc1ccc(C(CN)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO3/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(19-13)15(17)18/h2-7,12H,8-9,16H2,1H3,(H,17,18)
InChIKeySOXAQMCELWZHFW-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.57
Rot. Bonds5

About 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid

5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid (PubChem CID 82140564) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid
PubChem CID82140564
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid
SMILESCc1ccc(C(CN)Cc2ccc(C(=O)O)o2)cc1
InChIInChI=1S/C15H17NO3/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(19-13)15(17)18/h2-7,12H,8-9,16H2,1H3,(H,17,18)
InChIKeySOXAQMCELWZHFW-UHFFFAOYSA-N
XLogP2.57
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-amino-2-(4-fluorophenyl)propyl]furan-2-carboxylic acid
CID 82140567
2-(4-bromophenyl)-3-(4-methylphenyl)propan-1-amine
CID 79442413
5-[2-carboxy-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxylic acid
CID 82140513
3-(3,4-difluorophenyl)-2-(4-methylphenyl)propan-1-amine
CID 82929801
2-[(5-carboxyfuran-2-yl)methyl]butanedioic acid
CID 118899746
5-[2-cyano-2-(4-cyanophenyl)ethyl]furan-2-carboxylic acid
CID 82140551
5-(2-aminoethylsulfanyl)furan-2-carboxylic acid
CID 63942556
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
5-(fluoromethyl)furan-2-carboxylic acid
CID 18507676
5-[[4-[(4-methylphenyl)-phenylmethoxy]piperidin-1-yl]methyl]furan-2-carboxylic acid
CID 89474418
5-[[4-(4-methylphenyl)butanoylamino]methyl]furan-2-carboxylic acid
CID 119245690
5-amino-4-methyl-1-(4-methylphenyl)pentan-2-one
CID 116596617

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid?
The IUPAC name of 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid (CID 82140564) is 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid is Cc1ccc(C(CN)Cc2ccc(C(=O)O)o2)cc1.
What is the InChIKey of 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid?
The InChIKey is SOXAQMCELWZHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10-2-4-11(5-3-10)12(9-16)8-13-6-7-14(19-13)15(17)18/h2-7,12H,8-9,16H2,1H3,(H,17,18).
What are the key properties of 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid?
5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-2-(4-methylphenyl)propyl]furan-2-carboxylic acid is sourced from PubChem (CID 82140564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).