2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid

C17H21NO3 — CID 103246843

IUPAC2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
SMILESCC(CCc1ccco1)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-13(4-9-16-3-2-10-21-16)18-12-15-7-5-14(6-8-15)11-17(19)20/h2-3,5-8,10,13,18H,4,9,11-12H2,1H3,(H,19,20)
InChIKeyREENNYLFEGRACI-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.02
Rot. Bonds8

About 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid

2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid (PubChem CID 103246843) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
PubChem CID103246843
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid
SMILESCC(CCc1ccco1)NCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C17H21NO3/c1-13(4-9-16-3-2-10-21-16)18-12-15-7-5-14(6-8-15)11-17(19)20/h2-3,5-8,10,13,18H,4,9,11-12H2,1H3,(H,19,20)
InChIKeyREENNYLFEGRACI-UHFFFAOYSA-N
XLogP3.02
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(furan-2-yl)-N-[(4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 43769805
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197
N-[[4-(difluoromethoxy)phenyl]methyl]-4-(furan-2-yl)butan-2-amine
CID 43182373
3-bromo-4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 103246842
4-[[4-(furan-2-yl)butan-2-ylamino]methyl]benzene-1,2,3-triol
CID 107730421
4-(furan-2-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 43182405
N-(furan-2-ylmethyl)-4-phenylbutan-2-amine
CID 3156796
N-[(3-fluoro-4-methylphenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 55245951
(E)-4-[4-(furan-2-yl)butan-2-ylamino]but-2-enoic acid
CID 103246839
N-[(4-bromo-3-fluorophenyl)methyl]-4-(furan-2-yl)butan-2-amine
CID 81002706
N-[[3-(difluoromethyl)phenyl]methyl]-4-(furan-2-yl)butan-2-amine
CID 115526047
5-[1-[4-(furan-2-yl)butan-2-ylamino]ethyl]furan-2-carboxylic acid
CID 103246849

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid (CID 103246843) is 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid is CC(CCc1ccco1)NCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid?
The InChIKey is REENNYLFEGRACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13(4-9-16-3-2-10-21-16)18-12-15-7-5-14(6-8-15)11-17(19)20/h2-3,5-8,10,13,18H,4,9,11-12H2,1H3,(H,19,20).
What are the key properties of 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid?
2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid has a molecular weight of 287.36 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(furan-2-yl)butan-2-ylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103246843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).