5-[(4-benzylanilino)methyl]furan-2-carboxylic acid

C19H17NO3 — CID 10018085

IUPAC5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cc3ccccc3)cc2)o1
InChIInChI=1S/C19H17NO3/c21-19(22)18-11-10-17(23-18)13-20-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22)
InChIKeyQSHDZOGQYKSHDV-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.18
Rot. Bonds6

About 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid

5-[(4-benzylanilino)methyl]furan-2-carboxylic acid (PubChem CID 10018085) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
PubChem CID10018085
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name5-[(4-benzylanilino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccc(Cc3ccccc3)cc2)o1
InChIInChI=1S/C19H17NO3/c21-19(22)18-11-10-17(23-18)13-20-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22)
InChIKeyQSHDZOGQYKSHDV-UHFFFAOYSA-N
XLogP4.18
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[3-(hydroxymethyl)anilino]methyl]furan-2-carboxylic acid
CID 63316697
5-[(4-propan-2-yloxyanilino)methyl]furan-2-carboxylic acid
CID 63316777
N-[[5-(anilinomethyl)furan-2-yl]methyl]aniline
CID 155545508
5-[[(6-bromo-3-pyridinyl)amino]methyl]furan-2-carboxylic acid
CID 114051655
5-[[4-(2-methoxyethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63317279
5-[(thiophen-3-ylamino)methyl]furan-2-carboxylic acid
CID 66350799
5-[(2,6-dimethylanilino)methyl]furan-2-carboxylic acid
CID 82096130
5-[(4-bromo-3,5-dimethylanilino)methyl]furan-2-carboxylic acid
CID 107572270
5-[(2,3,5,6-tetrafluoroanilino)methyl]furan-2-carboxylic acid
CID 107644110
5-[(4-acetamido-3-methylanilino)methyl]furan-2-carboxylic acid
CID 63316911
5-[(2,3-dihydro-1-benzofuran-5-ylamino)methyl]furan-2-carboxylic acid
CID 55204890
5-[[2-(trifluoromethoxy)anilino]methyl]furan-2-carboxylic acid
CID 63316722

Frequently Asked Questions

What is the IUPAC name of 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid (CID 10018085) is 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2ccc(Cc3ccccc3)cc2)o1.
What is the InChIKey of 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid?
The InChIKey is QSHDZOGQYKSHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-19(22)18-11-10-17(23-18)13-20-16-8-6-15(7-9-16)12-14-4-2-1-3-5-14/h1-11,20H,12-13H2,(H,21,22).
What are the key properties of 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid?
5-[(4-benzylanilino)methyl]furan-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-benzylanilino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 10018085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).