1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine

C17H20BrNS — CID 81133126

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc2c(Br)cccc12)C1CC2CCC1C2
InChIInChI=1S/C17H20BrNS/c1-19-16(13-8-10-5-6-11(13)7-10)14-9-20-17-12(14)3-2-4-15(17)18/h2-4,9-11,13,16,19H,5-8H2,1H3
InChIKeyVCECTPBDOUDDRM-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.36
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine

1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine (PubChem CID 81133126) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine
PubChem CID81133126
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine
SMILESCNC(c1csc2c(Br)cccc12)C1CC2CCC1C2
InChIInChI=1S/C17H20BrNS/c1-19-16(13-8-10-5-6-11(13)7-10)14-9-20-17-12(14)3-2-4-15(17)18/h2-4,9-11,13,16,19H,5-8H2,1H3
InChIKeyVCECTPBDOUDDRM-UHFFFAOYSA-N
XLogP5.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine with MolForge

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Related Compounds

1-(7-bromo-1-benzothiophen-3-yl)-N-methyl-1-(oxan-4-yl)methanamine
CID 81141916
1-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromo-2-methylphenyl)-N-methylmethanamine
CID 114246647
1-(2-bicyclo[2.2.1]heptanyl)-1-(5-bromothiophen-2-yl)-N-methylmethanamine
CID 61363969
N-[(7-bromo-1-benzothiophen-3-yl)-(oxolan-3-yl)methyl]propan-1-amine
CID 81142151
1-benzothiophen-3-yl(2-bicyclo[2.2.1]heptanyl)methanol
CID 61363792
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
CID 63502879
(7-bromo-1-benzothiophen-3-yl)-cyclopentylmethanol
CID 81153438
1-(2-bicyclo[2.2.1]heptanyl)-1-(5-fluoro-2-methylphenyl)-N-methylmethanamine
CID 113383522
1-(7-bromo-1-benzothiophen-3-yl)-3,3,3-trifluoro-N-methylpropan-1-amine
CID 81142217
1-(2-bicyclo[2.2.1]heptanyl)-1-(3-methoxy-4-pyridinyl)-N-methylmethanamine
CID 114246814
(7-bromo-1-benzothiophen-3-yl)-(2-methyloxolan-3-yl)methanol
CID 81153940
1-(7-bromo-1-benzothiophen-3-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 81132190

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine (CID 81133126) is 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine is CNC(c1csc2c(Br)cccc12)C1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine?
The InChIKey is VCECTPBDOUDDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-19-16(13-8-10-5-6-11(13)7-10)14-9-20-17-12(14)3-2-4-15(17)18/h2-4,9-11,13,16,19H,5-8H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine?
1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine has a molecular weight of 350.33 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-1-(7-bromo-1-benzothiophen-3-yl)-N-methylmethanamine is sourced from PubChem (CID 81133126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).