1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

C12H19BrN2S — CID 167949359

IUPAC1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1Cc1sc(C)cc1Br
InChIInChI=1S/C12H19BrN2S/c1-9-6-11(13)12(16-9)8-15-5-3-4-10(15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3
InChIKeyBDPOEDZSSMLRIO-UHFFFAOYSA-N
MW303.27 g/mol
LogP3.00
Rot. Bonds4

About 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine

1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (PubChem CID 167949359) has the molecular formula C12H19BrN2S and a molecular weight of 303.27 g/mol. Its IUPAC name is 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
PubChem CID167949359
Molecular FormulaC12H19BrN2S
Molecular Weight303.27 g/mol
Exact Mass302.05
IUPAC Name1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
SMILESCNCC1CCCN1Cc1sc(C)cc1Br
InChIInChI=1S/C12H19BrN2S/c1-9-6-11(13)12(16-9)8-15-5-3-4-10(15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3
InChIKeyBDPOEDZSSMLRIO-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-chloro-4-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842701
1-[1-[(3-bromo-2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 120842678
1-[1-[(4-bromo-3-nitrophenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115558603
1-[1-[(4-bromo-2,5-dimethoxyphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249976
1-[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316184
1-[1-[(2,3-dimethylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 113285201
N-methyl-1-[1-[(3,4,5-trifluorophenyl)methyl]piperidin-2-yl]methanamine
CID 55168734
1-[1-[(2-ethylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 113285206
1-[1-[(2-methoxy-5-methylphenyl)methyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928465
1-[1-[[5-(4-bromophenyl)furan-2-yl]methyl]pyrrolidin-2-yl]-N-methylmethanamine
CID 115316758
1-[1-[(4-fluoro-3-methylphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 55168540
N-[[1-[(3-bromothiophen-2-yl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 62579641

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine (CID 167949359) is 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is CNCC1CCCN1Cc1sc(C)cc1Br.
What is the InChIKey of 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
The InChIKey is BDPOEDZSSMLRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2S/c1-9-6-11(13)12(16-9)8-15-5-3-4-10(15)7-14-2/h6,10,14H,3-5,7-8H2,1-2H3.
What are the key properties of 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine?
1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine has a molecular weight of 303.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromo-5-methylthiophen-2-yl)methyl]pyrrolidin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 167949359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).