5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine

C17H24BrN3 — CID 103518312

IUPAC5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine
SMILESCC12CC3CC(C)(C1)CC(Nc1c(N)cncc1Br)(C3)C2
InChIInChI=1S/C17H24BrN3/c1-15-3-11-4-16(2,8-15)10-17(5-11,9-15)21-14-12(18)6-20-7-13(14)19/h6-7,11H,3-5,8-10,19H2,1-2H3,(H,20,21)
InChIKeyDEZSXKDGCFRWOF-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.59
Rot. Bonds2

About 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine

5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine (PubChem CID 103518312) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine
PubChem CID103518312
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine
SMILESCC12CC3CC(C)(C1)CC(Nc1c(N)cncc1Br)(C3)C2
InChIInChI=1S/C17H24BrN3/c1-15-3-11-4-16(2,8-15)10-17(5-11,9-15)21-14-12(18)6-20-7-13(14)19/h6-7,11H,3-5,8-10,19H2,1-2H3,(H,20,21)
InChIKeyDEZSXKDGCFRWOF-UHFFFAOYSA-N
XLogP4.59
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine (CID 103518312) is 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine is CC12CC3CC(C)(C1)CC(Nc1c(N)cncc1Br)(C3)C2.
What is the InChIKey of 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine?
The InChIKey is DEZSXKDGCFRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-15-3-11-4-16(2,8-15)10-17(5-11,9-15)21-14-12(18)6-20-7-13(14)19/h6-7,11H,3-5,8-10,19H2,1-2H3,(H,20,21).
What are the key properties of 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine?
5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine has a molecular weight of 350.30 g/mol, XLogP of 4.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3,5-dimethyl-1-adamantyl)pyridine-3,4-diamine is sourced from PubChem (CID 103518312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).