1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine

C13H17BrClNS — CID 102828328

IUPAC1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Cl)s1)C1C2CCCCC21
InChIInChI=1S/C13H17BrClNS/c1-16-12(10-6-9(14)13(15)17-10)11-7-4-2-3-5-8(7)11/h6-8,11-12,16H,2-5H2,1H3
InChIKeyPIQJJCQNIPXHMZ-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.86
Rot. Bonds3

About 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine

1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine (PubChem CID 102828328) has the molecular formula C13H17BrClNS and a molecular weight of 334.71 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine
PubChem CID102828328
Molecular FormulaC13H17BrClNS
Molecular Weight334.71 g/mol
Exact Mass333.00
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Cl)s1)C1C2CCCCC21
InChIInChI=1S/C13H17BrClNS/c1-16-12(10-6-9(14)13(15)17-10)11-7-4-2-3-5-8(7)11/h6-8,11-12,16H,2-5H2,1H3
InChIKeyPIQJJCQNIPXHMZ-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine with MolForge

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Related Compounds

1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 102828405
N-[(4-bromo-5-chlorothiophen-2-yl)-cyclopentylmethyl]ethanamine
CID 102828558
1-(4-bromo-5-chlorothiophen-2-yl)-N-methylethanamine
CID 102828282
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclopropyl-N-methylpropan-1-amine
CID 102828326
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 102828280
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
CID 80531200
2-(4-bromo-5-chlorothiophen-2-yl)-2-(methylamino)acetonitrile
CID 102840089
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-2,5-dimethoxyphenyl)-N-methylmethanamine
CID 105056754
3-bromo-2-chloro-5-(1-chloro-2-cycloheptylethyl)thiophene
CID 102836528
methyl 2-(4-bromo-5-chlorothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 102840978

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine (CID 102828328) is 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c(Cl)s1)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine?
The InChIKey is PIQJJCQNIPXHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNS/c1-16-12(10-6-9(14)13(15)17-10)11-7-4-2-3-5-8(7)11/h6-8,11-12,16H,2-5H2,1H3.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine?
1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine has a molecular weight of 334.71 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)-1-(4-bromo-5-chlorothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 102828328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).