N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine

C14H23BrN2S — CID 106624626

IUPACN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
SMILESCCN(Cc1cc(Br)c(C)s1)CC1CCCNC1
InChIInChI=1S/C14H23BrN2S/c1-3-17(9-12-5-4-6-16-8-12)10-13-7-14(15)11(2)18-13/h7,12,16H,3-6,8-10H2,1-2H3
InChIKeyPHHKREUVWPJUMU-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.64
Rot. Bonds5

About N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine

N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine (PubChem CID 106624626) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
PubChem CID106624626
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
SMILESCCN(Cc1cc(Br)c(C)s1)CC1CCCNC1
InChIInChI=1S/C14H23BrN2S/c1-3-17(9-12-5-4-6-16-8-12)10-13-7-14(15)11(2)18-13/h7,12,16H,3-6,8-10H2,1-2H3
InChIKeyPHHKREUVWPJUMU-UHFFFAOYSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(piperidin-3-ylmethyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106624469
N-[(4,5-dibromothiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)propan-2-amine
CID 106624273
N-[(3-bromophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 103815711
N-[(4-ethylphenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624684
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624601
N-[(4-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624468
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106639291
N-[(5-chloro-2-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624365
N-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106638894
N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106638317
N-[(3,5-dibromo-2-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625231
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106639460

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The IUPAC name of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine (CID 106624626) is N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine.
What is the SMILES notation for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The canonical SMILES for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine is CCN(Cc1cc(Br)c(C)s1)CC1CCCNC1.
What is the InChIKey of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The InChIKey is PHHKREUVWPJUMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-3-17(9-12-5-4-6-16-8-12)10-13-7-14(15)11(2)18-13/h7,12,16H,3-6,8-10H2,1-2H3.
What are the key properties of N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine has a molecular weight of 331.32 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 106624626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).