5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine

C12H20BrN3O — CID 103518486

IUPAC5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine
SMILESCCCCOCCCNc1c(N)cncc1Br
InChIInChI=1S/C12H20BrN3O/c1-2-3-6-17-7-4-5-16-12-10(13)8-15-9-11(12)14/h8-9H,2-7,14H2,1H3,(H,15,16)
InChIKeyJYGAFEFOPVLBJT-UHFFFAOYSA-N
MW302.22 g/mol
LogP3.05
Rot. Bonds8

About 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine

5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine (PubChem CID 103518486) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine
PubChem CID103518486
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine
SMILESCCCCOCCCNc1c(N)cncc1Br
InChIInChI=1S/C12H20BrN3O/c1-2-3-6-17-7-4-5-16-12-10(13)8-15-9-11(12)14/h8-9H,2-7,14H2,1H3,(H,15,16)
InChIKeyJYGAFEFOPVLBJT-UHFFFAOYSA-N
XLogP3.05
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-N-[3-(dimethylamino)propyl]pyridine-3,4-diamine
CID 103517564
5-bromo-4-(2-butoxyethoxy)pyridin-3-amine
CID 103518731
6-[(3-amino-5-bromo-4-pyridinyl)amino]hexan-1-ol
CID 107843957
5-[(3-amino-5-bromo-4-pyridinyl)amino]-2-methylpentan-1-ol
CID 106154442
5-bromo-4-N-(2-ethylsulfinylethyl)pyridine-3,4-diamine
CID 103518506
5-bromo-4-N-(2,2-dimethylbutyl)pyridine-3,4-diamine
CID 103518598
5-bromo-4-N-(3-imidazol-1-ylpropyl)pyridine-3,4-diamine
CID 103517575
5-bromo-4-propoxypyridin-3-amine
CID 103518752
6-bromo-2-N-(3-butoxypropyl)pyrimidine-2,4-diamine
CID 116797411
5-chloro-2-N-(3-propoxypropyl)pyridine-2,3-diamine
CID 82942310
5-bromo-4-N-[(2,4-dimethoxyphenyl)methyl]pyridine-3,4-diamine
CID 103518137
2-N-(2-butoxyethyl)-6-N-ethylpyrazine-2,6-diamine
CID 78918192

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine?
The IUPAC name of 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine (CID 103518486) is 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine.
What is the SMILES notation for 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine?
The canonical SMILES for 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine is CCCCOCCCNc1c(N)cncc1Br.
What is the InChIKey of 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine?
The InChIKey is JYGAFEFOPVLBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-2-3-6-17-7-4-5-16-12-10(13)8-15-9-11(12)14/h8-9H,2-7,14H2,1H3,(H,15,16).
What are the key properties of 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine?
5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine has a molecular weight of 302.22 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(3-butoxypropyl)pyridine-3,4-diamine is sourced from PubChem (CID 103518486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).