N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine

C16H24BrNS — CID 55195272

IUPACN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cc(Br)cs2)CC2CCC1C2
InChIInChI=1S/C16H24BrNS/c1-11(2)18-10-16(7-12-3-4-13(16)5-12)8-15-6-14(17)9-19-15/h6,9,11-13,18H,3-5,7-8,10H2,1-2H3
InChIKeyVHGNYHSZDCKKGQ-UHFFFAOYSA-N
MW342.35 g/mol
LogP4.86
Rot. Bonds5

About N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine (PubChem CID 55195272) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
PubChem CID55195272
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
SMILESCC(C)NCC1(Cc2cc(Br)cs2)CC2CCC1C2
InChIInChI=1S/C16H24BrNS/c1-11(2)18-10-16(7-12-3-4-13(16)5-12)8-15-6-14(17)9-19-15/h6,9,11-13,18H,3-5,7-8,10H2,1-2H3
InChIKeyVHGNYHSZDCKKGQ-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine (CID 55195272) is N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine is CC(C)NCC1(Cc2cc(Br)cs2)CC2CCC1C2.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine?
The InChIKey is VHGNYHSZDCKKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-11(2)18-10-16(7-12-3-4-13(16)5-12)8-15-6-14(17)9-19-15/h6,9,11-13,18H,3-5,7-8,10H2,1-2H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine has a molecular weight of 342.35 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine is sourced from PubChem (CID 55195272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).