6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid

C14H23NO2S — CID 65287603

IUPAC6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
SMILESCCc1ccc(CNCCC(C)CCC(=O)O)s1
InChIInChI=1S/C14H23NO2S/c1-3-12-5-6-13(18-12)10-15-9-8-11(2)4-7-14(16)17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,16,17)
InChIKeyHHUNDHZKSUVSGJ-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.29
Rot. Bonds9

About 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid

6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid (PubChem CID 65287603) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid.

Molecular Properties

Compound Name6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
PubChem CID65287603
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Name6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid
SMILESCCc1ccc(CNCCC(C)CCC(=O)O)s1
InChIInChI=1S/C14H23NO2S/c1-3-12-5-6-13(18-12)10-15-9-8-11(2)4-7-14(16)17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,16,17)
InChIKeyHHUNDHZKSUVSGJ-UHFFFAOYSA-N
XLogP3.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.29
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

6-(furan-2-ylmethylamino)-4-methylhexanoic acid
CID 65290191
5-[(5-ethylthiophene-2-carbonyl)amino]-4-methylpentanoic acid
CID 82009173
3-[(5-ethylthiophen-2-yl)methylcarbamoylamino]propanoic acid
CID 106005623
(2S)-2-[(5-ethylthiophen-2-yl)methylcarbamoylamino]pentanedioic acid
CID 106005543
6-[(2-fluorophenyl)methylamino]-4-methylhexanoic acid
CID 65290029
6-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4-methylhexanoic acid
CID 65290103
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
6-[(3,4-dimethoxyphenyl)methylamino]-4-methylhexanoic acid
CID 65289864
6-[(2,3-difluorophenyl)methylamino]-4-methylhexanoic acid
CID 65289896
N'-[(5-ethylthiophen-2-yl)methyl]ethane-1,2-diamine
CID 62142433
5-[(3-hydroxybutylamino)methyl]thiophene-2-carboxylic acid
CID 103254166
6-[(5-bromo-2-pyridinyl)methylamino]-4-methylhexanoic acid
CID 104800428

Frequently Asked Questions

What is the IUPAC name of 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid?
The IUPAC name of 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid (CID 65287603) is 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid.
What is the SMILES notation for 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid?
The canonical SMILES for 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid is CCc1ccc(CNCCC(C)CCC(=O)O)s1.
What is the InChIKey of 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid?
The InChIKey is HHUNDHZKSUVSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-12-5-6-13(18-12)10-15-9-8-11(2)4-7-14(16)17/h5-6,11,15H,3-4,7-10H2,1-2H3,(H,16,17).
What are the key properties of 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid?
6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid has a molecular weight of 269.41 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-ethylthiophen-2-yl)methylamino]-4-methylhexanoic acid is sourced from PubChem (CID 65287603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).