2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid

C13H21NO3 — CID 62271233

IUPAC2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CN(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-13(5-2,12(15)16)10-14(3)8-11-6-7-17-9-11/h6-7,9H,4-5,8,10H2,1-3H3,(H,15,16)
InChIKeyBLAQUPMQPHAVOE-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.60
Rot. Bonds7

About 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid

2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid (PubChem CID 62271233) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid
PubChem CID62271233
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid
SMILESCCC(CC)(CN(C)Cc1ccoc1)C(=O)O
InChIInChI=1S/C13H21NO3/c1-4-13(5-2,12(15)16)10-14(3)8-11-6-7-17-9-11/h6-7,9H,4-5,8,10H2,1-3H3,(H,15,16)
InChIKeyBLAQUPMQPHAVOE-UHFFFAOYSA-N
XLogP2.60
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[furan-3-ylmethyl(methyl)amino]methyl]benzoic acid
CID 61422241
2-ethyl-N'-(furan-3-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 62260161
2-[furan-3-ylmethyl(methyl)amino]-2-methylpropanoic acid
CID 61426806
3-[furan-3-ylmethyl(methyl)amino]-2,2-dimethylpropanal
CID 62275696
1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 61422954
(2S)-1-[furan-3-ylmethyl(methyl)amino]propan-2-ol
CID 106932749
N-cyclopropyl-2-ethyl-N'-(furan-3-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 62259472
2-[4-[[furan-3-ylmethyl(methyl)amino]methyl]phenoxy]acetic acid
CID 122561799
3-chloro-N-(furan-3-ylmethyl)-N-methylpropan-1-amine
CID 61422654
2-(furan-3-ylmethyl)-3-methylbutanoic acid
CID 83173003
N-(furan-3-ylmethyl)-N,3,3-trimethylbutanamide
CID 110868951
1-(furan-3-ylmethyl)-3-hydroxy-1-methylurea
CID 54330793

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid (CID 62271233) is 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid is CCC(CC)(CN(C)Cc1ccoc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid?
The InChIKey is BLAQUPMQPHAVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-13(5-2,12(15)16)10-14(3)8-11-6-7-17-9-11/h6-7,9H,4-5,8,10H2,1-3H3,(H,15,16).
What are the key properties of 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid?
2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[furan-3-ylmethyl(methyl)amino]methyl]butanoic acid is sourced from PubChem (CID 62271233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).