4-(1-adamantylmethylsulfanyl)-3-bromoaniline

C17H22BrNS — CID 82838899

IUPAC4-(1-adamantylmethylsulfanyl)-3-bromoaniline
SMILESNc1ccc(SCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C17H22BrNS/c18-15-6-14(19)1-2-16(15)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
InChIKeyXXDUVIWISNFVQH-UHFFFAOYSA-N
MW352.34 g/mol
LogP5.34
Rot. Bonds3

About 4-(1-adamantylmethylsulfanyl)-3-bromoaniline

4-(1-adamantylmethylsulfanyl)-3-bromoaniline (PubChem CID 82838899) has the molecular formula C17H22BrNS and a molecular weight of 352.34 g/mol. Its IUPAC name is 4-(1-adamantylmethylsulfanyl)-3-bromoaniline.

Molecular Properties

Compound Name4-(1-adamantylmethylsulfanyl)-3-bromoaniline
PubChem CID82838899
Molecular FormulaC17H22BrNS
Molecular Weight352.34 g/mol
Exact Mass351.07
IUPAC Name4-(1-adamantylmethylsulfanyl)-3-bromoaniline
SMILESNc1ccc(SCC23CC4CC(CC(C4)C2)C3)c(Br)c1
InChIInChI=1S/C17H22BrNS/c18-15-6-14(19)1-2-16(15)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
InChIKeyXXDUVIWISNFVQH-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 4-(1-adamantylmethylsulfanyl)-3-bromoaniline?
The IUPAC name of 4-(1-adamantylmethylsulfanyl)-3-bromoaniline (CID 82838899) is 4-(1-adamantylmethylsulfanyl)-3-bromoaniline.
What is the SMILES notation for 4-(1-adamantylmethylsulfanyl)-3-bromoaniline?
The canonical SMILES for 4-(1-adamantylmethylsulfanyl)-3-bromoaniline is Nc1ccc(SCC23CC4CC(CC(C4)C2)C3)c(Br)c1.
What is the InChIKey of 4-(1-adamantylmethylsulfanyl)-3-bromoaniline?
The InChIKey is XXDUVIWISNFVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNS/c18-15-6-14(19)1-2-16(15)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 4-(1-adamantylmethylsulfanyl)-3-bromoaniline?
4-(1-adamantylmethylsulfanyl)-3-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 4-(1-adamantylmethylsulfanyl)-3-bromoaniline is sourced from PubChem (CID 82838899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).