1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine

C17H26BrNS — CID 102827331

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(C)s1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H26BrNS/c1-11-15(18)10-16(20-11)17(19-2)14-8-7-12-5-3-4-6-13(12)9-14/h10,12-14,17,19H,3-9H2,1-2H3
InChIKeyKHKPQKJEDSCBID-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.69
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine (PubChem CID 102827331) has the molecular formula C17H26BrNS and a molecular weight of 356.37 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine
PubChem CID102827331
Molecular FormulaC17H26BrNS
Molecular Weight356.37 g/mol
Exact Mass355.10
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(C)s1)C1CCC2CCCCC2C1
InChIInChI=1S/C17H26BrNS/c1-11-15(18)10-16(20-11)17(19-2)14-8-7-12-5-3-4-6-13(12)9-14/h10,12-14,17,19H,3-9H2,1-2H3
InChIKeyKHKPQKJEDSCBID-UHFFFAOYSA-N
XLogP5.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine with MolForge

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Related Compounds

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
CID 102827092
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(oxan-3-yl)methanamine
CID 102827463
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(2-methylcyclopentyl)methanamine
CID 107178270
1-cyclohexyl-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 114981123
1-(5-bromo-4-methylthiophen-2-yl)-1-cyclopentyl-N-methylmethanamine
CID 79991112
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836034
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2-fluoro-5-methylphenyl)-N-methylmethanamine
CID 115852814
3-bromo-5-[bromo(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-1-(4-methylcyclohexyl)methanamine
CID 102828405
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclopropyl-N-ethylethanamine
CID 102827664
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(2,6-difluorophenyl)-N-methylmethanamine
CID 115859863
1-(4-bromo-5-methylthiophen-2-yl)-2-cyclohexyl-N-ethylethanamine
CID 102827632

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine (CID 102827331) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c(C)s1)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine?
The InChIKey is KHKPQKJEDSCBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNS/c1-11-15(18)10-16(20-11)17(19-2)14-8-7-12-5-3-4-6-13(12)9-14/h10,12-14,17,19H,3-9H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine has a molecular weight of 356.37 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-1-(4-bromo-5-methylthiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 102827331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).