N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine

C17H24BrNS — CID 79997643

IUPACN-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCc1csc(Br)c1)(C3)C2
InChIInChI=1S/C17H24BrNS/c1-15-4-13-5-16(2,9-15)11-17(6-13,10-15)19-7-12-3-14(18)20-8-12/h3,8,13,19H,4-7,9-11H2,1-2H3
InChIKeyTYMUMIVFXLYAAL-UHFFFAOYSA-N
MW354.36 g/mol
LogP5.35
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine

N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine (PubChem CID 79997643) has the molecular formula C17H24BrNS and a molecular weight of 354.36 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine
PubChem CID79997643
Molecular FormulaC17H24BrNS
Molecular Weight354.36 g/mol
Exact Mass353.08
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine
SMILESCC12CC3CC(C)(C1)CC(NCc1csc(Br)c1)(C3)C2
InChIInChI=1S/C17H24BrNS/c1-15-4-13-5-16(2,9-15)11-17(6-13,10-15)19-7-12-3-14(18)20-8-12/h3,8,13,19H,4-7,9-11H2,1-2H3
InChIKeyTYMUMIVFXLYAAL-UHFFFAOYSA-N
XLogP5.35
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.36
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine (CID 79997643) is N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine is CC12CC3CC(C)(C1)CC(NCc1csc(Br)c1)(C3)C2.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine?
The InChIKey is TYMUMIVFXLYAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNS/c1-15-4-13-5-16(2,9-15)11-17(6-13,10-15)19-7-12-3-14(18)20-8-12/h3,8,13,19H,4-7,9-11H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine?
N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine has a molecular weight of 354.36 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3,5-dimethyladamantan-1-amine is sourced from PubChem (CID 79997643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).