N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine

C12H19BrN2OS — CID 54984908

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine
SMILESCOC1CNC(CN(C)Cc2cc(Br)cs2)C1
InChIInChI=1S/C12H19BrN2OS/c1-15(7-12-3-9(13)8-17-12)6-10-4-11(16-2)5-14-10/h3,8,10-11,14H,4-7H2,1-2H3
InChIKeyXXUVYBKOYMNFGW-UHFFFAOYSA-N
MW319.27 g/mol
LogP2.32
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine (PubChem CID 54984908) has the molecular formula C12H19BrN2OS and a molecular weight of 319.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine
PubChem CID54984908
Molecular FormulaC12H19BrN2OS
Molecular Weight319.27 g/mol
Exact Mass318.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine
SMILESCOC1CNC(CN(C)Cc2cc(Br)cs2)C1
InChIInChI=1S/C12H19BrN2OS/c1-15(7-12-3-9(13)8-17-12)6-10-4-11(16-2)5-14-10/h3,8,10-11,14H,4-7H2,1-2H3
InChIKeyXXUVYBKOYMNFGW-UHFFFAOYSA-N
XLogP2.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine (CID 54984908) is N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine is COC1CNC(CN(C)Cc2cc(Br)cs2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine?
The InChIKey is XXUVYBKOYMNFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2OS/c1-15(7-12-3-9(13)8-17-12)6-10-4-11(16-2)5-14-10/h3,8,10-11,14H,4-7H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine has a molecular weight of 319.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(4-methoxypyrrolidin-2-yl)-N-methylmethanamine is sourced from PubChem (CID 54984908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).