5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid

C13H21NO3 — CID 103248441

IUPAC5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCCC(CC)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-10(5-2)14-8-11-7-9(3)12(17-11)13(15)16/h7,10,14H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyZKVNWZYAHNFJBU-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.95
Rot. Bonds7

About 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid

5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid (PubChem CID 103248441) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
PubChem CID103248441
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid
SMILESCCCC(CC)NCc1cc(C)c(C(=O)O)o1
InChIInChI=1S/C13H21NO3/c1-4-6-10(5-2)14-8-11-7-9(3)12(17-11)13(15)16/h7,10,14H,4-6,8H2,1-3H3,(H,15,16)
InChIKeyZKVNWZYAHNFJBU-UHFFFAOYSA-N
XLogP2.95
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 106162230
5-(ethylaminomethyl)-3-methylfuran-2-carboxylic acid
CID 103230364
5-[(hydroxyamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103282683
5-[[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103268721
3-methyl-5-[[methyl(pentan-2-yl)amino]methyl]furan-2-carboxylic acid
CID 43621110
5-[[[(1S)-1-cyclopentylethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103259950
5-[[(2-ethoxy-2-oxoethyl)amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103239577
5-[(2,2-dimethylbutylamino)methyl]-3-methylfuran-2-carboxylic acid
CID 103462758
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257756
5-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103260191
5-[[[(1R)-1-(2-methoxyphenyl)ethyl]amino]methyl]-3-methylfuran-2-carboxylic acid
CID 103257716
5-[[1-(2,4-dichlorophenyl)ethylamino]methyl]-3-methylfuran-2-carboxylic acid
CID 103233967

Frequently Asked Questions

What is the IUPAC name of 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The IUPAC name of 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid (CID 103248441) is 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid.
What is the SMILES notation for 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The canonical SMILES for 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid is CCCC(CC)NCc1cc(C)c(C(=O)O)o1.
What is the InChIKey of 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
The InChIKey is ZKVNWZYAHNFJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-4-6-10(5-2)14-8-11-7-9(3)12(17-11)13(15)16/h7,10,14H,4-6,8H2,1-3H3,(H,15,16).
What are the key properties of 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid?
5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(hexan-3-ylamino)methyl]-3-methylfuran-2-carboxylic acid is sourced from PubChem (CID 103248441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).