3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

C13H18BrClN2OS — CID 119759831

IUPAC3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H17BrN2OS.ClH/c14-9-3-4-18-10(9)6-16-13(17)11-7-1-2-8(5-7)12(11)15;/h3-4,7-8,11-12H,1-2,5-6,15H2,(H,16,17);1H
InChIKeyFPFAHNRZWQMBAR-UHFFFAOYSA-N
MW365.72 g/mol
LogP2.92
Rot. Bonds3

About 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride

3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (PubChem CID 119759831) has the molecular formula C13H18BrClN2OS and a molecular weight of 365.72 g/mol. Its IUPAC name is 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
PubChem CID119759831
Molecular FormulaC13H18BrClN2OS
Molecular Weight365.72 g/mol
Exact Mass364.00
IUPAC Name3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
SMILESCl.NC1C2CCC(C2)C1C(=O)NCc1sccc1Br
InChIInChI=1S/C13H17BrN2OS.ClH/c14-9-3-4-18-10(9)6-16-13(17)11-7-1-2-8(5-7)12(11)15;/h3-4,7-8,11-12H,1-2,5-6,15H2,(H,16,17);1H
InChIKeyFPFAHNRZWQMBAR-UHFFFAOYSA-N
XLogP2.92
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.72
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The IUPAC name of 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride (CID 119759831) is 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride.
What is the SMILES notation for 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The canonical SMILES for 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is Cl.NC1C2CCC(C2)C1C(=O)NCc1sccc1Br.
What is the InChIKey of 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
The InChIKey is FPFAHNRZWQMBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2OS.ClH/c14-9-3-4-18-10(9)6-16-13(17)11-7-1-2-8(5-7)12(11)15;/h3-4,7-8,11-12H,1-2,5-6,15H2,(H,16,17);1H.
What are the key properties of 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride?
3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride has a molecular weight of 365.72 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(3-bromothiophen-2-yl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride is sourced from PubChem (CID 119759831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).