1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol

C17H31NO2S — CID 60969907

IUPAC1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CNCc1ccc(C)s1
InChIInChI=1S/C17H31NO2S/c1-3-4-5-6-7-8-11-20-14-16(19)12-18-13-17-10-9-15(2)21-17/h9-10,16,18-19H,3-8,11-14H2,1-2H3
InChIKeyBPXTVANSKXACGF-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.88
Rot. Bonds13

About 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol

1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol (PubChem CID 60969907) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol.

Molecular Properties

Compound Name1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
PubChem CID60969907
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
SMILESCCCCCCCCOCC(O)CNCc1ccc(C)s1
InChIInChI=1S/C17H31NO2S/c1-3-4-5-6-7-8-11-20-14-16(19)12-18-13-17-10-9-15(2)21-17/h9-10,16,18-19H,3-8,11-14H2,1-2H3
InChIKeyBPXTVANSKXACGF-UHFFFAOYSA-N
XLogP3.88
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-butoxyethoxy)propan-2-ol
CID 60743700
N-[(5-methylthiophen-2-yl)methyl]-2-pentoxyethanamine
CID 62583214
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-hexoxy-3-(pyridin-4-ylmethylamino)propan-2-ol
CID 60633945
(2S)-3-[(5-methylthiophen-2-yl)methylamino]propane-1,2-diol
CID 62056240
1-(4-ethylphenoxy)-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 60969765
1-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-octoxypropan-2-ol
CID 106371765
1-pentoxy-3-(propylamino)propan-2-ol
CID 43275105
1-(4-methylpentan-2-yloxy)-3-[(5-methylthiophen-2-yl)methylamino]propan-2-ol
CID 60970362
1-butoxy-3-[(4-ethylphenyl)methylamino]propan-2-ol
CID 107263166
1-hexoxy-3-[[3-(hydroxymethyl)phenyl]methylamino]propan-2-ol
CID 107230499
1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 61474085

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol?
The IUPAC name of 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol (CID 60969907) is 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol.
What is the SMILES notation for 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol?
The canonical SMILES for 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol is CCCCCCCCOCC(O)CNCc1ccc(C)s1.
What is the InChIKey of 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol?
The InChIKey is BPXTVANSKXACGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-4-5-6-7-8-11-20-14-16(19)12-18-13-17-10-9-15(2)21-17/h9-10,16,18-19H,3-8,11-14H2,1-2H3.
What are the key properties of 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol?
1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol has a molecular weight of 313.51 g/mol, XLogP of 3.88, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol is sourced from PubChem (CID 60969907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).