1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol

C14H22BrNOS — CID 114338850

IUPAC1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1ccc(Br)s1
InChIInChI=1S/C14H22BrNOS/c1-11(17)9-12-5-3-2-4-8-16(12)10-13-6-7-14(15)18-13/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyJJAAEHHZPOAWRV-UHFFFAOYSA-N
MW332.31 g/mol
LogP4.03
Rot. Bonds4

About 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol

1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol (PubChem CID 114338850) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
PubChem CID114338850
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1ccc(Br)s1
InChIInChI=1S/C14H22BrNOS/c1-11(17)9-12-5-3-2-4-8-16(12)10-13-6-7-14(15)18-13/h6-7,11-12,17H,2-5,8-10H2,1H3
InChIKeyJJAAEHHZPOAWRV-UHFFFAOYSA-N
XLogP4.03
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(5-bromothiophen-2-yl)methyl]-2-propylpiperidine
CID 83062360
2-(2-bromoethyl)-1-[(5-bromothiophen-2-yl)methyl]piperidine
CID 80671588
[(2S)-1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanol
CID 78942538
[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 119927224
1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
CID 114338968
N-[[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-2-amine
CID 62581813
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
CID 114338762
1-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47424733
1-[1-(1-benzothiophen-3-ylmethyl)azepan-2-yl]propan-2-ol
CID 114338668
1-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanol
CID 103656926
4-[[2-(2-hydroxypropyl)piperidin-1-yl]methyl]benzoic acid
CID 114337900
1-[1-(2-hydroxy-2-phenylethyl)azepan-2-yl]propan-2-ol
CID 114338936

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol (CID 114338850) is 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1Cc1ccc(Br)s1.
What is the InChIKey of 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol?
The InChIKey is JJAAEHHZPOAWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-11(17)9-12-5-3-2-4-8-16(12)10-13-6-7-14(15)18-13/h6-7,11-12,17H,2-5,8-10H2,1H3.
What are the key properties of 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol?
1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol has a molecular weight of 332.31 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).