1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol

C16H29NO3S — CID 61474085

IUPAC1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
SMILESCCCCOCCOCC(O)CNC(C)c1ccc(C)s1
InChIInChI=1S/C16H29NO3S/c1-4-5-8-19-9-10-20-12-15(18)11-17-14(3)16-7-6-13(2)21-16/h6-7,14-15,17-18H,4-5,8-12H2,1-3H3
InChIKeyLKMXARWUFIJEGQ-UHFFFAOYSA-N
MW315.48 g/mol
LogP2.90
Rot. Bonds12

About 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol

1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol (PubChem CID 61474085) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
PubChem CID61474085
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Name1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
SMILESCCCCOCCOCC(O)CNC(C)c1ccc(C)s1
InChIInChI=1S/C16H29NO3S/c1-4-5-8-19-9-10-20-12-15(18)11-17-14(3)16-7-6-13(2)21-16/h6-7,14-15,17-18H,4-5,8-12H2,1-3H3
InChIKeyLKMXARWUFIJEGQ-UHFFFAOYSA-N
XLogP2.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-methoxypropan-2-yloxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 106989621
1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81395520
1-(4-chlorophenoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 61474000
1-[1-(5-methylthiophen-2-yl)ethylamino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 61473596
(2R)-1-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 103906827
1-[(5-methylthiophen-2-yl)methylamino]-3-octoxypropan-2-ol
CID 60969907
1-(diethylamino)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol
CID 54952800
1-(2-butoxyethoxy)-3-(3-ethylpentan-2-ylamino)propan-2-ol
CID 63838472
1-(2-butoxyethoxy)-3-[(2,5-dimethylpyrrol-1-yl)amino]propan-2-ol
CID 79100841
N-[1-(5-methylthiophen-2-yl)ethyl]nonan-1-amine
CID 63490848
N-[1-(5-methylthiophen-2-yl)ethyl]hexan-1-amine
CID 43109777
N-[1-(5-methylthiophen-2-yl)ethyl]heptan-1-amine
CID 63455494

Frequently Asked Questions

What is the IUPAC name of 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol?
The IUPAC name of 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol (CID 61474085) is 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol is CCCCOCCOCC(O)CNC(C)c1ccc(C)s1.
What is the InChIKey of 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol?
The InChIKey is LKMXARWUFIJEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-4-5-8-19-9-10-20-12-15(18)11-17-14(3)16-7-6-13(2)21-16/h6-7,14-15,17-18H,4-5,8-12H2,1-3H3.
What are the key properties of 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol?
1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol has a molecular weight of 315.48 g/mol, XLogP of 2.90, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butoxyethoxy)-3-[1-(5-methylthiophen-2-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 61474085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).