1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine

C14H24BrN3S — CID 81469272

IUPAC1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(CCNCc2cc(Br)cs2)CC1N(C)C
InChIInChI=1S/C14H24BrN3S/c1-11-8-18(9-14(11)17(2)3)5-4-16-7-13-6-12(15)10-19-13/h6,10-11,14,16H,4-5,7-9H2,1-3H3
InChIKeyBJXDIBVMILYKSI-UHFFFAOYSA-N
MW346.34 g/mol
LogP2.48
Rot. Bonds6

About 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine

1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine (PubChem CID 81469272) has the molecular formula C14H24BrN3S and a molecular weight of 346.34 g/mol. Its IUPAC name is 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine.

Molecular Properties

Compound Name1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
PubChem CID81469272
Molecular FormulaC14H24BrN3S
Molecular Weight346.34 g/mol
Exact Mass345.09
IUPAC Name1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine
SMILESCC1CN(CCNCc2cc(Br)cs2)CC1N(C)C
InChIInChI=1S/C14H24BrN3S/c1-11-8-18(9-14(11)17(2)3)5-4-16-7-13-6-12(15)10-19-13/h6,10-11,14,16H,4-5,7-9H2,1-3H3
InChIKeyBJXDIBVMILYKSI-UHFFFAOYSA-N
XLogP2.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine (CID 81469272) is 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine.
What is the SMILES notation for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The canonical SMILES for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine is CC1CN(CCNCc2cc(Br)cs2)CC1N(C)C.
What is the InChIKey of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
The InChIKey is BJXDIBVMILYKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3S/c1-11-8-18(9-14(11)17(2)3)5-4-16-7-13-6-12(15)10-19-13/h6,10-11,14,16H,4-5,7-9H2,1-3H3.
What are the key properties of 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine?
1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine has a molecular weight of 346.34 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromothiophen-2-yl)methylamino]ethyl]-N,N,4-trimethylpyrrolidin-3-amine is sourced from PubChem (CID 81469272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).