N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

C12H18BrClN2S — CID 102835162

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H18BrClN2S/c1-16-4-2-9(3-5-16)7-15-8-10-6-11(13)12(14)17-10/h6,9,15H,2-5,7-8H2,1H3
InChIKeyKJQCHCAMVGQGSS-UHFFFAOYSA-N
MW337.71 g/mol
LogP3.60
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (PubChem CID 102835162) has the molecular formula C12H18BrClN2S and a molecular weight of 337.71 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
PubChem CID102835162
Molecular FormulaC12H18BrClN2S
Molecular Weight337.71 g/mol
Exact Mass336.01
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
SMILESCN1CCC(CNCc2cc(Br)c(Cl)s2)CC1
InChIInChI=1S/C12H18BrClN2S/c1-16-4-2-9(3-5-16)7-15-8-10-6-11(13)12(14)17-10/h6,9,15H,2-5,7-8H2,1H3
InChIKeyKJQCHCAMVGQGSS-UHFFFAOYSA-N
XLogP3.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.71
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]cyclohexan-1-ol
CID 102836063
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-methylazetidin-3-amine
CID 130679569
tert-butyl 3-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107249084
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 102830924
4-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]pyrrolidin-3-ol
CID 120962467
N-[(4-bromo-2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115653420
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
N-[(5-bromo-2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 103792951
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]methanamine
CID 102835755
N-[(4,5-dibromothiophen-2-yl)methyl]-1-(oxan-4-yl)methanamine
CID 102835764
1-[[(4-bromo-5-chlorothiophen-2-yl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 102836147
N-[(4-bromo-5-methoxythiophen-2-yl)methyl]-1-cyclobutylmethanamine
CID 115750363

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine (CID 102835162) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is CN1CCC(CNCc2cc(Br)c(Cl)s2)CC1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
The InChIKey is KJQCHCAMVGQGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2S/c1-16-4-2-9(3-5-16)7-15-8-10-6-11(13)12(14)17-10/h6,9,15H,2-5,7-8H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine has a molecular weight of 337.71 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(1-methylpiperidin-4-yl)methanamine is sourced from PubChem (CID 102835162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).