2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride

C13H22BrClN2OS — CID 120904605

IUPAC2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride
SMILESCC1(CN(CCO)Cc2ccc(Br)s2)CCNC1.Cl
InChIInChI=1S/C13H21BrN2OS.ClH/c1-13(4-5-15-9-13)10-16(6-7-17)8-11-2-3-12(14)18-11;/h2-3,15,17H,4-10H2,1H3;1H
InChIKeyKOEOUQQWVCFGIF-UHFFFAOYSA-N
MW369.76 g/mol
LogP2.73
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride

2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride (PubChem CID 120904605) has the molecular formula C13H22BrClN2OS and a molecular weight of 369.76 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride
PubChem CID120904605
Molecular FormulaC13H22BrClN2OS
Molecular Weight369.76 g/mol
Exact Mass368.03
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride
SMILESCC1(CN(CCO)Cc2ccc(Br)s2)CCNC1.Cl
InChIInChI=1S/C13H21BrN2OS.ClH/c1-13(4-5-15-9-13)10-16(6-7-17)8-11-2-3-12(14)18-11;/h2-3,15,17H,4-10H2,1H3;1H
InChIKeyKOEOUQQWVCFGIF-UHFFFAOYSA-N
XLogP2.73
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.76
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride with MolForge

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Related Compounds

2-[2-methoxyethyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol
CID 120899797
2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
CID 120851982
2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103856868
methyl 3-[(3-bromophenyl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]propanoate;hydrochloride
CID 120905443
N-[(3-methylpyrrolidin-3-yl)methyl]-N-(thiophen-2-ylmethyl)propan-2-amine
CID 63142751
N-[(5-bromothiophen-2-yl)methyl]-4-methoxy-N-methylpiperidine-4-carboxamide
CID 119688975
2-(4-bromophenyl)-N-methyl-N-[(3-methylpyrrolidin-3-yl)methyl]ethanamine;hydrochloride
CID 120899800
N-[2-[(3-methylpyrrolidin-3-yl)methyl-(thiophen-3-ylmethyl)amino]ethyl]acetamide
CID 120905800
N-[(4-methylpiperidin-4-yl)methyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 63122818
4-[(5-bromothiophen-2-yl)methyl]-3-methylpiperidin-4-ol
CID 114501970
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119923094
N,3-dimethyl-N-[(3-methylpyrrolidin-3-yl)methyl]cyclohexan-1-amine;hydrochloride
CID 120898335

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride (CID 120904605) is 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride is CC1(CN(CCO)Cc2ccc(Br)s2)CCNC1.Cl.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride?
The InChIKey is KOEOUQQWVCFGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS.ClH/c1-13(4-5-15-9-13)10-16(6-7-17)8-11-2-3-12(14)18-11;/h2-3,15,17H,4-10H2,1H3;1H.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride?
2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride has a molecular weight of 369.76 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride is sourced from PubChem (CID 120904605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).