2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol

C13H21BrN2OS — CID 120851982

IUPAC2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
SMILESOCCN(Cc1ccc(Br)s1)CC1CCCNC1
InChIInChI=1S/C13H21BrN2OS/c14-13-4-3-12(18-13)10-16(6-7-17)9-11-2-1-5-15-8-11/h3-4,11,15,17H,1-2,5-10H2
InChIKeyYKEJUMQTWKQQAG-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.30
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol

2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol (PubChem CID 120851982) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
PubChem CID120851982
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol
SMILESOCCN(Cc1ccc(Br)s1)CC1CCCNC1
InChIInChI=1S/C13H21BrN2OS/c14-13-4-3-12(18-13)10-16(6-7-17)9-11-2-1-5-15-8-11/h3-4,11,15,17H,1-2,5-10H2
InChIKeyYKEJUMQTWKQQAG-UHFFFAOYSA-N
XLogP2.30
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-piperidin-3-ylmethanamine;hydrochloride
CID 119929707
1-(5-bromothiophen-2-yl)-4-piperidin-3-ylbutan-2-one
CID 116562155
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-pyrrolidin-3-ylethanamine
CID 115210815
2-[2,2-difluoroethyl(piperidin-3-ylmethyl)amino]ethanol
CID 107494945
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624626
2-[(5-bromothiophen-2-yl)methyl-[(3-methylpyrrolidin-3-yl)methyl]amino]ethanol;hydrochloride
CID 120904605
4-(5-bromothiophen-2-yl)-N-(piperidin-3-ylmethyl)butanamide
CID 119464147
2-[(5-bromothiophen-2-yl)methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 103856868
2-[(5-bromothiophen-2-yl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 43656628
4-bromo-2-[[piperidin-3-ylmethyl(propyl)amino]methyl]phenol
CID 107739212
N-[(5-bromothiophen-2-yl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 119923094
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929706

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol (CID 120851982) is 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol is OCCN(Cc1ccc(Br)s1)CC1CCCNC1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol?
The InChIKey is YKEJUMQTWKQQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c14-13-4-3-12(18-13)10-16(6-7-17)9-11-2-1-5-15-8-11/h3-4,11,15,17H,1-2,5-10H2.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol?
2-[(5-bromothiophen-2-yl)methyl-(piperidin-3-ylmethyl)amino]ethanol has a molecular weight of 333.30 g/mol, XLogP of 2.30, 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-(piperidin-3-ylmethyl)amino]ethanol is sourced from PubChem (CID 120851982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).