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

C16H24BrNS — CID 102827092

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
SMILESCc1sc(C(N)C2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H24BrNS/c1-10-14(17)9-15(19-10)16(18)13-7-6-11-4-2-3-5-12(11)8-13/h9,11-13,16H,2-8,18H2,1H3
InChIKeyXVNJDWUQUBRQNZ-UHFFFAOYSA-N
MW342.35 g/mol
LogP5.43
Rot. Bonds2

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

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine (PubChem CID 102827092) has the molecular formula C16H24BrNS and a molecular weight of 342.35 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
PubChem CID102827092
Molecular FormulaC16H24BrNS
Molecular Weight342.35 g/mol
Exact Mass341.08
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine
SMILESCc1sc(C(N)C2CCC3CCCCC3C2)cc1Br
InChIInChI=1S/C16H24BrNS/c1-10-14(17)9-15(19-10)16(18)13-7-6-11-4-2-3-5-12(11)8-13/h9,11-13,16H,2-8,18H2,1H3
InChIKeyXVNJDWUQUBRQNZ-UHFFFAOYSA-N
XLogP5.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.35
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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
5-[3-bicyclo[3.1.0]hexanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836034
(1R)-1-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839149
cyclopentyl-(4,5-dimethylthiophen-2-yl)methanamine
CID 115778964
3-bromo-5-[bromo(cyclobutyl)methyl]-2-methylthiophene
CID 102835800
1-(4-bromo-5-methylthiophen-2-yl)-3-cyclopentylpropan-1-amine
CID 102827024
(S)-cyclohexyl-(4,5-dibromothiophen-2-yl)methanamine;hydrochloride
CID 171235188
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020
(R)-(5-bromo-4-methylthiophen-2-yl)-cyclohexylmethanamine
CID 171203284
(R)-(5-bromo-4-methylthiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171203283
5-[7-bicyclo[4.1.0]heptanyl(bromo)methyl]-3-bromo-2-methylthiophene
CID 102836130
2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-(4-bromo-5-methylthiophen-2-yl)ethanamine
CID 102839817

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine (CID 102827092) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine is Cc1sc(C(N)C2CCC3CCCCC3C2)cc1Br.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine?
The InChIKey is XVNJDWUQUBRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNS/c1-10-14(17)9-15(19-10)16(18)13-7-6-11-4-2-3-5-12(11)8-13/h9,11-13,16H,2-8,18H2,1H3.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine has a molecular weight of 342.35 g/mol, XLogP of 5.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-bromo-5-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 102827092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).