4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol

C12H21NOS — CID 83929212

IUPAC4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1sccc1C
InChIInChI=1S/C12H21NOS/c1-3-4-10(13)11(14)5-6-12-9(2)7-8-15-12/h7-8,10-11,14H,3-6,13H2,1-2H3
InChIKeyOMEMIIOVGVPUFB-UHFFFAOYSA-N
MW227.37 g/mol
LogP2.48
Rot. Bonds6

About 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol

4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol (PubChem CID 83929212) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol.

Molecular Properties

Compound Name4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
PubChem CID83929212
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol
SMILESCCCC(N)C(O)CCc1sccc1C
InChIInChI=1S/C12H21NOS/c1-3-4-10(13)11(14)5-6-12-9(2)7-8-15-12/h7-8,10-11,14H,3-6,13H2,1-2H3
InChIKeyOMEMIIOVGVPUFB-UHFFFAOYSA-N
XLogP2.48
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chlorohexyl)-3-methylthiophene
CID 79996095
4,4-dimethyl-1-(3-methylthiophen-2-yl)pentan-3-ol
CID 79995429
4-amino-1-thiophen-3-ylheptan-3-ol
CID 83927744
2-(3-bromobutyl)-3-methylthiophene
CID 79994830
1-amino-1-(3-methylthiophen-2-yl)butan-2-ol
CID 130144766
4-amino-1-(2-bromo-4,5-dimethylphenyl)heptan-3-ol
CID 83921957
2-hexyl-3-methylthiophene
CID 69043695
3-methyl-5-(3-methylthiophen-2-yl)-N-propylpentan-1-amine
CID 65303987
4-amino-1-(4-methoxy-2,6-dimethylphenyl)heptan-3-ol
CID 83940153
2-amino-1-(3-methylthiophen-2-yl)butane-1,4-diol
CID 83929127
4-amino-1-(2-chlorophenyl)heptan-3-ol
CID 83924269
CID 172777676
CID 172777676

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol?
The IUPAC name of 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol (CID 83929212) is 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol.
What is the SMILES notation for 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol?
The canonical SMILES for 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol is CCCC(N)C(O)CCc1sccc1C.
What is the InChIKey of 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol?
The InChIKey is OMEMIIOVGVPUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS/c1-3-4-10(13)11(14)5-6-12-9(2)7-8-15-12/h7-8,10-11,14H,3-6,13H2,1-2H3.
What are the key properties of 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol?
4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol has a molecular weight of 227.37 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(3-methylthiophen-2-yl)heptan-3-ol is sourced from PubChem (CID 83929212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).