2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid

C16H19NO3 — CID 103242341

IUPAC2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
SMILESCc1ccc(C(C)NCc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C16H19NO3/c1-11-3-8-15(20-11)12(2)17-10-14-6-4-13(5-7-14)9-16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyWWRJMJOOKXPPDZ-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.07
Rot. Bonds6

About 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid

2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid (PubChem CID 103242341) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
PubChem CID103242341
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid
SMILESCc1ccc(C(C)NCc2ccc(CC(=O)O)cc2)o1
InChIInChI=1S/C16H19NO3/c1-11-3-8-15(20-11)12(2)17-10-14-6-4-13(5-7-14)9-16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19)
InChIKeyWWRJMJOOKXPPDZ-UHFFFAOYSA-N
XLogP3.07
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154
2-[4-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]phenyl]acetic acid
CID 103258913
5-methyl-4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]thiophene-2-carboxylic acid
CID 103242358
3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]benzamide
CID 43664678
(2R)-1-[1-(5-methylfuran-2-yl)ethylamino]propan-2-ol
CID 103906700
(2R)-1-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]propan-2-ol
CID 93082108
2-(4-fluorophenyl)-N-[(1R)-1-(5-methylfuran-2-yl)ethyl]acetamide
CID 51922977
3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenol
CID 43222033
[3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]methanol
CID 113261251
2-methoxy-5-[[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]methyl]phenol
CID 93026528
5-[[1-(5-methylfuran-2-yl)ethylamino]methyl]-1,2-oxazole-3-carboxylic acid
CID 103242352
2-[4-[(5-methylhexan-2-ylamino)methyl]phenyl]acetic acid
CID 103252197

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid (CID 103242341) is 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid is Cc1ccc(C(C)NCc2ccc(CC(=O)O)cc2)o1.
What is the InChIKey of 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid?
The InChIKey is WWRJMJOOKXPPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-3-8-15(20-11)12(2)17-10-14-6-4-13(5-7-14)9-16(18)19/h3-8,12,17H,9-10H2,1-2H3,(H,18,19).
What are the key properties of 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid?
2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid has a molecular weight of 273.33 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(5-methylfuran-2-yl)ethylamino]methyl]phenyl]acetic acid is sourced from PubChem (CID 103242341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).