1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride

C14H24ClNO2S — CID 6602875

IUPAC1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S.ClH/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14;/h5-6,9,13,16H,1-4,7-8,10-12H2;1H
InChIKeyKKAFSKUEQVTZHW-UHFFFAOYSA-N
MW305.87 g/mol
LogP2.92
Rot. Bonds6

About 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride

1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride (PubChem CID 6602875) has the molecular formula C14H24ClNO2S and a molecular weight of 305.87 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride
PubChem CID6602875
Molecular FormulaC14H24ClNO2S
Molecular Weight305.87 g/mol
Exact Mass305.12
IUPAC Name1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride
SMILESCl.OC(COCc1cccs1)CN1CCCCCC1
InChIInChI=1S/C14H23NO2S.ClH/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14;/h5-6,9,13,16H,1-4,7-8,10-12H2;1H
InChIKeyKKAFSKUEQVTZHW-UHFFFAOYSA-N
XLogP2.92
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.87
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride (CID 6602875) is 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride is Cl.OC(COCc1cccs1)CN1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride?
The InChIKey is KKAFSKUEQVTZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S.ClH/c16-13(10-15-7-3-1-2-4-8-15)11-17-12-14-6-5-9-18-14;/h5-6,9,13,16H,1-4,7-8,10-12H2;1H.
What are the key properties of 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride?
1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride has a molecular weight of 305.87 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(thiophen-2-ylmethoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).