1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine

C13H21BrN2S — CID 55163679

IUPAC1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine
SMILESCC(N)C(c1cc(Br)cs1)N1CCCC1(C)C
InChIInChI=1S/C13H21BrN2S/c1-9(15)12(11-7-10(14)8-17-11)16-6-4-5-13(16,2)3/h7-9,12H,4-6,15H2,1-3H3
InChIKeyJKFBQIHLNHRHAT-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.77
Rot. Bonds3

About 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine

1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine (PubChem CID 55163679) has the molecular formula C13H21BrN2S and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine
PubChem CID55163679
Molecular FormulaC13H21BrN2S
Molecular Weight317.30 g/mol
Exact Mass316.06
IUPAC Name1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine
SMILESCC(N)C(c1cc(Br)cs1)N1CCCC1(C)C
InChIInChI=1S/C13H21BrN2S/c1-9(15)12(11-7-10(14)8-17-11)16-6-4-5-13(16,2)3/h7-9,12H,4-6,15H2,1-3H3
InChIKeyJKFBQIHLNHRHAT-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine (CID 55163679) is 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine is CC(N)C(c1cc(Br)cs1)N1CCCC1(C)C.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine?
The InChIKey is JKFBQIHLNHRHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2S/c1-9(15)12(11-7-10(14)8-17-11)16-6-4-5-13(16,2)3/h7-9,12H,4-6,15H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine?
1-(4-bromothiophen-2-yl)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine has a molecular weight of 317.30 g/mol, XLogP of 3.77, 3 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)-1-(2,2-dimethylpyrrolidin-1-yl)propan-2-amine is sourced from PubChem (CID 55163679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).