2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol

C14H22BrNOS — CID 79595305

IUPAC2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol
SMILESCC(C)(C(O)c1cscc1Br)N1CCCCCC1
InChIInChI=1S/C14H22BrNOS/c1-14(2,16-7-5-3-4-6-8-16)13(17)11-9-18-10-12(11)15/h9-10,13,17H,3-8H2,1-2H3
InChIKeyDUYOIJGTNRXDQZ-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.20
Rot. Bonds3

About 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol

2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol (PubChem CID 79595305) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol
PubChem CID79595305
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol
SMILESCC(C)(C(O)c1cscc1Br)N1CCCCCC1
InChIInChI=1S/C14H22BrNOS/c1-14(2,16-7-5-3-4-6-8-16)13(17)11-9-18-10-12(11)15/h9-10,13,17H,3-8H2,1-2H3
InChIKeyDUYOIJGTNRXDQZ-UHFFFAOYSA-N
XLogP4.20
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol?
The IUPAC name of 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol (CID 79595305) is 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol.
What is the SMILES notation for 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol?
The canonical SMILES for 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol is CC(C)(C(O)c1cscc1Br)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol?
The InChIKey is DUYOIJGTNRXDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-14(2,16-7-5-3-4-6-8-16)13(17)11-9-18-10-12(11)15/h9-10,13,17H,3-8H2,1-2H3.
What are the key properties of 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol?
2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol has a molecular weight of 332.31 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(4-bromothiophen-3-yl)-2-methylpropan-1-ol is sourced from PubChem (CID 79595305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).