[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol

C15H25BrN2OS — CID 116634116

IUPAC[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
SMILESCCC(N)C(c1cc(Br)cs1)N1CCCCCC1CO
InChIInChI=1S/C15H25BrN2OS/c1-2-13(17)15(14-8-11(16)10-20-14)18-7-5-3-4-6-12(18)9-19/h8,10,12-13,15,19H,2-7,9,17H2,1H3
InChIKeyQBWZTGRGCHXSET-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.53
Rot. Bonds5

About [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol

[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol (PubChem CID 116634116) has the molecular formula C15H25BrN2OS and a molecular weight of 361.35 g/mol. Its IUPAC name is [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
PubChem CID116634116
Molecular FormulaC15H25BrN2OS
Molecular Weight361.35 g/mol
Exact Mass360.09
IUPAC Name[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol
SMILESCCC(N)C(c1cc(Br)cs1)N1CCCCCC1CO
InChIInChI=1S/C15H25BrN2OS/c1-2-13(17)15(14-8-11(16)10-20-14)18-7-5-3-4-6-12(18)9-19/h8,10,12-13,15,19H,2-7,9,17H2,1H3
InChIKeyQBWZTGRGCHXSET-UHFFFAOYSA-N
XLogP3.53
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol?
The IUPAC name of [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol (CID 116634116) is [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol is CCC(N)C(c1cc(Br)cs1)N1CCCCCC1CO.
What is the InChIKey of [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol?
The InChIKey is QBWZTGRGCHXSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2OS/c1-2-13(17)15(14-8-11(16)10-20-14)18-7-5-3-4-6-12(18)9-19/h8,10,12-13,15,19H,2-7,9,17H2,1H3.
What are the key properties of [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol?
[1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol has a molecular weight of 361.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-1-(4-bromothiophen-2-yl)butyl]azepan-2-yl]methanol is sourced from PubChem (CID 116634116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).