1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

C16H29NO2S — CID 46007291

IUPAC1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COCC(C)C
InChIInChI=1S/C16H29NO2S/c1-5-14(4)17(8-15-6-7-20-12-15)9-16(18)11-19-10-13(2)3/h6-7,12-14,16,18H,5,8-11H2,1-4H3
InChIKeyBDOXPSWTKNOCFU-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.38
Rot. Bonds10

About 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol

1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (PubChem CID 46007291) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.

Molecular Properties

Compound Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
PubChem CID46007291
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
SMILESCCC(C)N(Cc1ccsc1)CC(O)COCC(C)C
InChIInChI=1S/C16H29NO2S/c1-5-14(4)17(8-15-6-7-20-12-15)9-16(18)11-19-10-13(2)3/h6-7,12-14,16,18H,5,8-11H2,1-4H3
InChIKeyBDOXPSWTKNOCFU-UHFFFAOYSA-N
XLogP3.38
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The IUPAC name of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol (CID 46007291) is 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol.
What is the SMILES notation for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The canonical SMILES for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is CCC(C)N(Cc1ccsc1)CC(O)COCC(C)C.
What is the InChIKey of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
The InChIKey is BDOXPSWTKNOCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-5-14(4)17(8-15-6-7-20-12-15)9-16(18)11-19-10-13(2)3/h6-7,12-14,16,18H,5,8-11H2,1-4H3.
What are the key properties of 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol?
1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol has a molecular weight of 299.48 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butan-2-yl(thiophen-3-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol is sourced from PubChem (CID 46007291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).