1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol

C13H21BrN2OS — CID 114948208

IUPAC1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)C(CN)c1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-16(9-13(17)4-2-3-5-13)11(7-15)12-6-10(14)8-18-12/h6,8,11,17H,2-5,7,9,15H2,1H3
InChIKeyXDSSVGHSEGTROQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.75
Rot. Bonds5

About 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol

1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol (PubChem CID 114948208) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol
PubChem CID114948208
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol
SMILESCN(CC1(O)CCCC1)C(CN)c1cc(Br)cs1
InChIInChI=1S/C13H21BrN2OS/c1-16(9-13(17)4-2-3-5-13)11(7-15)12-6-10(14)8-18-12/h6,8,11,17H,2-5,7,9,15H2,1H3
InChIKeyXDSSVGHSEGTROQ-UHFFFAOYSA-N
XLogP2.75
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol 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)ethyl]-methylamino]methyl]cyclopentan-1-ol?
The IUPAC name of 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol (CID 114948208) is 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol?
The canonical SMILES for 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol is CN(CC1(O)CCCC1)C(CN)c1cc(Br)cs1.
What is the InChIKey of 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol?
The InChIKey is XDSSVGHSEGTROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-16(9-13(17)4-2-3-5-13)11(7-15)12-6-10(14)8-18-12/h6,8,11,17H,2-5,7,9,15H2,1H3.
What are the key properties of 1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol?
1-[[[2-amino-1-(4-bromothiophen-2-yl)ethyl]-methylamino]methyl]cyclopentan-1-ol has a molecular weight of 333.30 g/mol, XLogP of 2.75, 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)ethyl]-methylamino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 114948208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).