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

C9H14BrN3 — CID 104776649

IUPACN'-(3-bromo-4-pyridinyl)butane-1,4-diamine
SMILESNCCCCNc1ccncc1Br
InChIInChI=1S/C9H14BrN3/c10-8-7-12-6-3-9(8)13-5-2-1-4-11/h3,6-7H,1-2,4-5,11H2,(H,12,13)
InChIKeyCIAIIHCRWHFEHW-UHFFFAOYSA-N
MW244.14 g/mol
LogP1.99
Rot. Bonds5

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

N'-(3-bromo-4-pyridinyl)butane-1,4-diamine (PubChem CID 104776649) has the molecular formula C9H14BrN3 and a molecular weight of 244.14 g/mol. Its IUPAC name is N'-(3-bromo-4-pyridinyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-bromo-4-pyridinyl)butane-1,4-diamine
PubChem CID104776649
Molecular FormulaC9H14BrN3
Molecular Weight244.14 g/mol
Exact Mass243.04
IUPAC NameN'-(3-bromo-4-pyridinyl)butane-1,4-diamine
SMILESNCCCCNc1ccncc1Br
InChIInChI=1S/C9H14BrN3/c10-8-7-12-6-3-9(8)13-5-2-1-4-11/h3,6-7H,1-2,4-5,11H2,(H,12,13)
InChIKeyCIAIIHCRWHFEHW-UHFFFAOYSA-N
XLogP1.99
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-bromo-4-pyridinyl)propane-1,3-diamine
CID 104776647
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-[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'-(4-methyl-3-pyridinyl)propane-1,3-diamine
CID 66273701
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-bromopyridin-4-amine
CID 114759206
N'-pyrazin-2-ylhexane-1,6-diamine
CID 107845150
3-amino-4-[(3-bromo-4-pyridinyl)amino]butan-2-ol
CID 104777519
N'-(3-fluoro-4-pyridinyl)ethane-1,2-diamine
CID 112703774

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-pyridinyl)butane-1,4-diamine?
The IUPAC name of N'-(3-bromo-4-pyridinyl)butane-1,4-diamine (CID 104776649) is N'-(3-bromo-4-pyridinyl)butane-1,4-diamine.
What is the SMILES notation for N'-(3-bromo-4-pyridinyl)butane-1,4-diamine?
The canonical SMILES for N'-(3-bromo-4-pyridinyl)butane-1,4-diamine is NCCCCNc1ccncc1Br.
What is the InChIKey of N'-(3-bromo-4-pyridinyl)butane-1,4-diamine?
The InChIKey is CIAIIHCRWHFEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrN3/c10-8-7-12-6-3-9(8)13-5-2-1-4-11/h3,6-7H,1-2,4-5,11H2,(H,12,13).
What are the key properties of N'-(3-bromo-4-pyridinyl)butane-1,4-diamine?
N'-(3-bromo-4-pyridinyl)butane-1,4-diamine has a molecular weight of 244.14 g/mol, XLogP of 1.99, 5 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)butane-1,4-diamine is sourced from PubChem (CID 104776649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).