(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine

C12H20BrN — CID 78333432

IUPAC(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine
SMILESC[C@]12CC3(N)CC(Br)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C12H20BrN/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h3-8,14H2,1-2H3/t9-,10+,11?,12?
InChIKeyUKCUZUGMIJFTKF-ZYANWLCNSA-N
MW258.20 g/mol
LogP3.21
Rot. Bonds

About (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine

(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine (PubChem CID 78333432) has the molecular formula C12H20BrN and a molecular weight of 258.20 g/mol. Its IUPAC name is (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine.

Molecular Properties

Compound Name(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine
PubChem CID78333432
Molecular FormulaC12H20BrN
Molecular Weight258.20 g/mol
Exact Mass257.08
IUPAC Name(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine
SMILESC[C@]12CC3(N)CC(Br)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C12H20BrN/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h3-8,14H2,1-2H3/t9-,10+,11?,12?
InChIKeyUKCUZUGMIJFTKF-ZYANWLCNSA-N
XLogP3.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine?
The IUPAC name of (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine (CID 78333432) is (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine.
What is the SMILES notation for (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine?
The canonical SMILES for (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine is C[C@]12CC3(N)CC(Br)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine?
The InChIKey is UKCUZUGMIJFTKF-ZYANWLCNSA-N. The full InChI is InChI=1S/C12H20BrN/c1-9-3-10(2)5-11(13,4-9)8-12(14,6-9)7-10/h3-8,14H2,1-2H3/t9-,10+,11?,12?.
What are the key properties of (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine?
(5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine has a molecular weight of 258.20 g/mol, XLogP of 3.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7R)-3-bromo-5,7-dimethyladamantan-1-amine is sourced from PubChem (CID 78333432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).