6-(furan-2-ylmethylamino)-4-methylhexanoic acid

C12H19NO3 — CID 65290191

IUPAC6-(furan-2-ylmethylamino)-4-methylhexanoic acid
SMILESCC(CCNCc1ccco1)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-10(4-5-12(14)15)6-7-13-9-11-3-2-8-16-11/h2-3,8,10,13H,4-7,9H2,1H3,(H,14,15)
InChIKeyZBCGKXDBSNPGSS-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.26
Rot. Bonds8

About 6-(furan-2-ylmethylamino)-4-methylhexanoic acid

6-(furan-2-ylmethylamino)-4-methylhexanoic acid (PubChem CID 65290191) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 6-(furan-2-ylmethylamino)-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(furan-2-ylmethylamino)-4-methylhexanoic acid
PubChem CID65290191
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name6-(furan-2-ylmethylamino)-4-methylhexanoic acid
SMILESCC(CCNCc1ccco1)CCC(=O)O
InChIInChI=1S/C12H19NO3/c1-10(4-5-12(14)15)6-7-13-9-11-3-2-8-16-11/h2-3,8,10,13H,4-7,9H2,1H3,(H,14,15)
InChIKeyZBCGKXDBSNPGSS-UHFFFAOYSA-N
XLogP2.26
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(furan-2-ylmethyl)-2-methylbutane-1,4-diamine
CID 79001737
6-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylamino]-4-methylhexanoic acid
CID 65287211
(3S)-1-N-(furan-2-ylmethyl)butane-1,3-diamine
CID 66594455
6-[(2,6-dichlorophenyl)methylamino]-4-methylhexanoic acid
CID 65289912
3-(furan-2-ylmethylamino)-N-propan-2-ylpropanamide
CID 60765510
5-(furan-2-ylmethylamino)-2-methylpentan-1-ol
CID 103859513
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
CID 65287603
5-(furan-2-ylmethylamino)pentan-2-ol
CID 79200814
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896
methyl 4-(furan-2-ylmethylamino)butanoate
CID 30403384
4-(furan-2-ylmethylamino)-5-oxo-5-phenylpentanoic acid
CID 82347367
4-amino-5-[2-(furan-2-yl)ethylamino]-5-oxopentanoic acid
CID 64895823

Frequently Asked Questions

What is the IUPAC name of 6-(furan-2-ylmethylamino)-4-methylhexanoic acid?
The IUPAC name of 6-(furan-2-ylmethylamino)-4-methylhexanoic acid (CID 65290191) is 6-(furan-2-ylmethylamino)-4-methylhexanoic acid.
What is the SMILES notation for 6-(furan-2-ylmethylamino)-4-methylhexanoic acid?
The canonical SMILES for 6-(furan-2-ylmethylamino)-4-methylhexanoic acid is CC(CCNCc1ccco1)CCC(=O)O.
What is the InChIKey of 6-(furan-2-ylmethylamino)-4-methylhexanoic acid?
The InChIKey is ZBCGKXDBSNPGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-10(4-5-12(14)15)6-7-13-9-11-3-2-8-16-11/h2-3,8,10,13H,4-7,9H2,1H3,(H,14,15).
What are the key properties of 6-(furan-2-ylmethylamino)-4-methylhexanoic acid?
6-(furan-2-ylmethylamino)-4-methylhexanoic acid has a molecular weight of 225.29 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(furan-2-ylmethylamino)-4-methylhexanoic acid is sourced from PubChem (CID 65290191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).