1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine

C16H21Br2NS — CID 80532686

IUPAC1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21Br2NS/c1-19-14(13-5-12(17)15(18)20-13)16-6-9-2-10(7-16)4-11(3-9)8-16/h5,9-11,14,19H,2-4,6-8H2,1H3
InChIKeyXNLBZNXMBCVTSU-UHFFFAOYSA-N
MW419.23 g/mol
LogP5.75
Rot. Bonds3

About 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine

1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine (PubChem CID 80532686) has the molecular formula C16H21Br2NS and a molecular weight of 419.23 g/mol. Its IUPAC name is 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
PubChem CID80532686
Molecular FormulaC16H21Br2NS
Molecular Weight419.23 g/mol
Exact Mass416.98
IUPAC Name1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
SMILESCNC(c1cc(Br)c(Br)s1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H21Br2NS/c1-19-14(13-5-12(17)15(18)20-13)16-6-9-2-10(7-16)4-11(3-9)8-16/h5,9-11,14,19H,2-4,6-8H2,1H3
InChIKeyXNLBZNXMBCVTSU-UHFFFAOYSA-N
XLogP5.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.23
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(1-methylcyclopropyl)methanamine
CID 130553160
1-(1-adamantyl)-N-methyl-1-thiophen-2-ylmethanamine
CID 43483460
(4,5-dibromothiophen-2-yl)-(3,5-dimethyl-1-adamantyl)methanamine
CID 80533489
5-[1-adamantyl(bromo)methyl]-3-bromo-2-chlorothiophene
CID 102836789
1-(1-adamantyl)-1-(cyclopenten-1-yl)-N-methylmethanamine
CID 63506303
(4,5-dibromothiophen-2-yl)-(2-methylcyclopropyl)methanamine
CID 80533050
2-(1-adamantyl)-1-(5-bromo-4-chlorothiophen-2-yl)-N-methylethanamine
CID 80530866
1-(1-adamantyl)-1-(5-fluoro-3-pyridinyl)-N-methylmethanamine
CID 62796571
1-(4-butylcyclohexyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine
CID 80532961
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-1-(1-methylcyclopentyl)methanamine
CID 102827357
1-(4,5-dibromothiophen-2-yl)-1-(3,5-dichlorophenyl)-N-methylmethanamine
CID 80532857
1-(4,5-dibromothiophen-2-yl)-N-methyl-1-(4-methylphenyl)methanamine
CID 80532880

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The IUPAC name of 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine (CID 80532686) is 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine is CNC(c1cc(Br)c(Br)s1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
The InChIKey is XNLBZNXMBCVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21Br2NS/c1-19-14(13-5-12(17)15(18)20-13)16-6-9-2-10(7-16)4-11(3-9)8-16/h5,9-11,14,19H,2-4,6-8H2,1H3.
What are the key properties of 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine?
1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine has a molecular weight of 419.23 g/mol, XLogP of 5.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-1-(4,5-dibromothiophen-2-yl)-N-methylmethanamine is sourced from PubChem (CID 80532686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).