1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride

C9H14BrClN2S — CID 119917618

IUPAC1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C9H13BrN2S.ClH/c10-7-3-9(13-6-7)5-12-2-1-8(11)4-12;/h3,6,8H,1-2,4-5,11H2;1H
InChIKeyJKSIJJICHHQCDS-UHFFFAOYSA-N
MW297.65 g/mol
LogP2.47
Rot. Bonds2

About 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride

1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride (PubChem CID 119917618) has the molecular formula C9H14BrClN2S and a molecular weight of 297.65 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
PubChem CID119917618
Molecular FormulaC9H14BrClN2S
Molecular Weight297.65 g/mol
Exact Mass295.97
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride
SMILESCl.NC1CCN(Cc2cc(Br)cs2)C1
InChIInChI=1S/C9H13BrN2S.ClH/c10-7-3-9(13-6-7)5-12-2-1-8(11)4-12;/h3,6,8H,1-2,4-5,11H2;1H
InChIKeyJKSIJJICHHQCDS-UHFFFAOYSA-N
XLogP2.47
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.65
LogP ≤ 52.47
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)methyl]pyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride (CID 119917618) is 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride is Cl.NC1CCN(Cc2cc(Br)cs2)C1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
The InChIKey is JKSIJJICHHQCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2S.ClH/c10-7-3-9(13-6-7)5-12-2-1-8(11)4-12;/h3,6,8H,1-2,4-5,11H2;1H.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride?
1-[(4-bromothiophen-2-yl)methyl]pyrrolidin-3-amine;hydrochloride has a molecular weight of 297.65 g/mol, XLogP of 2.47, 2 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)methyl]pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 119917618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).