N'-(3-bromo-4-pyridinyl)propane-1,3-diamine

C8H12BrN3 — CID 104776647

IUPACN'-(3-bromo-4-pyridinyl)propane-1,3-diamine
SMILESNCCCNc1ccncc1Br
InChIInChI=1S/C8H12BrN3/c9-7-6-11-5-2-8(7)12-4-1-3-10/h2,5-6H,1,3-4,10H2,(H,11,12)
InChIKeyIJYUOAHMFVOEQB-UHFFFAOYSA-N
MW230.11 g/mol
LogP1.60
Rot. Bonds4

About N'-(3-bromo-4-pyridinyl)propane-1,3-diamine

N'-(3-bromo-4-pyridinyl)propane-1,3-diamine (PubChem CID 104776647) has the molecular formula C8H12BrN3 and a molecular weight of 230.11 g/mol. Its IUPAC name is N'-(3-bromo-4-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-bromo-4-pyridinyl)propane-1,3-diamine
PubChem CID104776647
Molecular FormulaC8H12BrN3
Molecular Weight230.11 g/mol
Exact Mass229.02
IUPAC NameN'-(3-bromo-4-pyridinyl)propane-1,3-diamine
SMILESNCCCNc1ccncc1Br
InChIInChI=1S/C8H12BrN3/c9-7-6-11-5-2-8(7)12-4-1-3-10/h2,5-6H,1,3-4,10H2,(H,11,12)
InChIKeyIJYUOAHMFVOEQB-UHFFFAOYSA-N
XLogP1.60
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.11
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3-bromo-4-pyridinyl)propane-1,3-diamine with MolForge

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

Launch Full Analysis

Related Compounds

N'-(3-bromo-4-pyridinyl)butane-1,4-diamine
CID 104776649
N-[3-(2-aminoethoxy)propyl]-3-bromopyridin-4-amine
CID 106308448
3-[(3-bromo-4-pyridinyl)amino]propan-1-ol
CID 104776769
3-bromo-N-(3-phenylpropyl)pyridin-4-amine
CID 104776830
N'-(4-methyl-3-pyridinyl)propane-1,3-diamine
CID 66273701
N-[2-[(3-bromo-4-pyridinyl)amino]ethyl]methanesulfonamide
CID 104776803
3-bromo-N-[3-(triazol-1-yl)propyl]pyridin-4-amine
CID 104777254
N'-(3-bromo-4-pyridinyl)-N-(2-methoxyethyl)ethane-1,2-diamine
CID 104777631
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-bromopyridin-4-amine
CID 114759206
3-amino-4-[(3-bromo-4-pyridinyl)amino]butan-2-ol
CID 104777519
N'-(3-fluoro-4-pyridinyl)ethane-1,2-diamine
CID 112703774
4-[[3-aminopropyl(methyl)sulfamoyl]amino]-3-bromopyridine
CID 106076050

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-pyridinyl)propane-1,3-diamine?
The IUPAC name of N'-(3-bromo-4-pyridinyl)propane-1,3-diamine (CID 104776647) is N'-(3-bromo-4-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-bromo-4-pyridinyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-bromo-4-pyridinyl)propane-1,3-diamine is NCCCNc1ccncc1Br.
What is the InChIKey of N'-(3-bromo-4-pyridinyl)propane-1,3-diamine?
The InChIKey is IJYUOAHMFVOEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3/c9-7-6-11-5-2-8(7)12-4-1-3-10/h2,5-6H,1,3-4,10H2,(H,11,12).
What are the key properties of N'-(3-bromo-4-pyridinyl)propane-1,3-diamine?
N'-(3-bromo-4-pyridinyl)propane-1,3-diamine has a molecular weight of 230.11 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 104776647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).