1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine

C12H19BrN2S — CID 107354247

IUPAC1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C)C1)c1cc(Br)cs1
InChIInChI=1S/C12H19BrN2S/c1-9(12-5-11(13)8-16-12)14-6-10-3-4-15(2)7-10/h5,8-10,14H,3-4,6-7H2,1-2H3
InChIKeyZPAUXOQHHKUSKI-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.11
Rot. Bonds4

About 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine

1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine (PubChem CID 107354247) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
PubChem CID107354247
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
SMILESCC(NCC1CCN(C)C1)c1cc(Br)cs1
InChIInChI=1S/C12H19BrN2S/c1-9(12-5-11(13)8-16-12)14-6-10-3-4-15(2)7-10/h5,8-10,14H,3-4,6-7H2,1-2H3
InChIKeyZPAUXOQHHKUSKI-UHFFFAOYSA-N
XLogP3.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927743
1-(4-bromothiophen-2-yl)-N-[2-(4-methylcyclohexyl)ethyl]ethanamine
CID 107354393
1-(4-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 107167128
1-(4-bromothiophen-2-yl)-N-(oxan-2-ylmethyl)ethanamine
CID 107167331
(1S)-1-(4-bromothiophen-2-yl)-N-methylethanamine
CID 95366093
1-(2-methylphenyl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine
CID 54927501
N-[1-(4-bromothiophen-2-yl)ethyl]cyclopropanamine
CID 107167098
N-[1-(4-bromothiophen-2-yl)ethyl]-1-ethylpiperidin-4-amine
CID 107167172
N-[(1-methylpiperidin-3-yl)methyl]-1-thiophen-3-ylethanamine
CID 62090707
N-[(1-methylpyrrolidin-3-yl)methyl]-1-(4-propylphenyl)ethanamine
CID 60856073
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
N-[1-(4-bromothiophen-2-yl)ethyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 107167150

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine (CID 107354247) is 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine is CC(NCC1CCN(C)C1)c1cc(Br)cs1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
The InChIKey is ZPAUXOQHHKUSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-9(12-5-11(13)8-16-12)14-6-10-3-4-15(2)7-10/h5,8-10,14H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine?
1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine has a molecular weight of 303.27 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-N-[(1-methylpyrrolidin-3-yl)methyl]ethanamine is sourced from PubChem (CID 107354247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).