2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid

C18H23NO3 — CID 39424492

IUPAC2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(CC(=O)O)Cc2ccco2)cc1
InChIInChI=1S/C18H23NO3/c1-18(2,3)15-8-6-14(7-9-15)11-19(13-17(20)21)12-16-5-4-10-22-16/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyLIFDYTJMPOILPS-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.66
Rot. Bonds6

About 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid

2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid (PubChem CID 39424492) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
PubChem CID39424492
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid
SMILESCC(C)(C)c1ccc(CN(CC(=O)O)Cc2ccco2)cc1
InChIInChI=1S/C18H23NO3/c1-18(2,3)15-8-6-14(7-9-15)11-19(13-17(20)21)12-16-5-4-10-22-16/h4-10H,11-13H2,1-3H3,(H,20,21)
InChIKeyLIFDYTJMPOILPS-UHFFFAOYSA-N
XLogP3.66
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[furan-2-ylmethyl-[[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxyphenyl]methyl]amino]acetic acid
CID 22708182
N-benzyl-4-tert-butyl-N-(furan-2-ylmethyl)benzamide
CID 4518197
N-(4-tert-butylphenyl)-2-[furan-2-ylmethyl(methyl)amino]acetamide
CID 31379581
4-[[[2-(dibenzylamino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]-N-methylbenzamide
CID 30798139
N,N-bis(furan-2-ylmethyl)-1-phenylmethanamine
CID 10825735
2-[(4-tert-butylphenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 39379496
2-[bis(furan-2-ylmethyl)amino]-N-methylacetamide
CID 27118866
1-(4-tert-butylphenyl)-N-(furan-2-ylmethyl)methanamine;oxalic acid
CID 17382599
N-benzyl-2-(4-tert-butylphenoxy)-N-(furan-2-ylmethyl)acetamide
CID 18830857
1-(4-tert-butylphenyl)-4-(furan-2-yl)butan-2-one
CID 105089444
2-[tert-butyl-[(4-tert-butylphenyl)methyl]amino]acetic acid
CID 79269645
3-[4-[[[2-(2,4-dimethylanilino)-2-oxoethyl]-(furan-2-ylmethyl)amino]methyl]phenyl]-2,2-dimethylpropanoic acid
CID 22708195

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid?
The IUPAC name of 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid (CID 39424492) is 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid is CC(C)(C)c1ccc(CN(CC(=O)O)Cc2ccco2)cc1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid?
The InChIKey is LIFDYTJMPOILPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-18(2,3)15-8-6-14(7-9-15)11-19(13-17(20)21)12-16-5-4-10-22-16/h4-10H,11-13H2,1-3H3,(H,20,21).
What are the key properties of 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid?
2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid has a molecular weight of 301.39 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methyl-(furan-2-ylmethyl)amino]acetic acid is sourced from PubChem (CID 39424492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).