2-(1-adamantylmethylsulfanyl)-4-bromoaniline

C17H22BrNS — CID 79524822

IUPAC2-(1-adamantylmethylsulfanyl)-4-bromoaniline
SMILESNc1ccc(Br)cc1SCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BrNS/c18-14-1-2-15(19)16(6-14)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2
InChIKeyWIZUYVIUDPTHIN-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.34
Rot. Bonds3

About 2-(1-adamantylmethylsulfanyl)-4-bromoaniline

2-(1-adamantylmethylsulfanyl)-4-bromoaniline (PubChem CID 79524822) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 2-(1-adamantylmethylsulfanyl)-4-bromoaniline.

Molecular Properties

Compound Name2-(1-adamantylmethylsulfanyl)-4-bromoaniline
PubChem CID79524822
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name2-(1-adamantylmethylsulfanyl)-4-bromoaniline
SMILESNc1ccc(Br)cc1SCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H22BrNS/c18-14-1-2-15(19)16(6-14)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2
InChIKeyWIZUYVIUDPTHIN-UHFFFAOYSA-N
XLogP5.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.34
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylmethylsulfanyl)-4-bromoaniline?
The IUPAC name of 2-(1-adamantylmethylsulfanyl)-4-bromoaniline (CID 79524822) is 2-(1-adamantylmethylsulfanyl)-4-bromoaniline.
What is the SMILES notation for 2-(1-adamantylmethylsulfanyl)-4-bromoaniline?
The canonical SMILES for 2-(1-adamantylmethylsulfanyl)-4-bromoaniline is Nc1ccc(Br)cc1SCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylmethylsulfanyl)-4-bromoaniline?
The InChIKey is WIZUYVIUDPTHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c18-14-1-2-15(19)16(6-14)20-10-17-7-11-3-12(8-17)5-13(4-11)9-17/h1-2,6,11-13H,3-5,7-10,19H2.
What are the key properties of 2-(1-adamantylmethylsulfanyl)-4-bromoaniline?
2-(1-adamantylmethylsulfanyl)-4-bromoaniline has a molecular weight of 352.34 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylmethylsulfanyl)-4-bromoaniline is sourced from PubChem (CID 79524822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).