4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine

C13H20BrN3 — CID 79110265

IUPAC4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ncccc2Br)CC1
InChIInChI=1S/C13H20BrN3/c1-15-10-5-7-11(8-6-10)17(2)13-12(14)4-3-9-16-13/h3-4,9-11,15H,5-8H2,1-2H3
InChIKeySXHZPPAMKBUXRR-UHFFFAOYSA-N
MW298.23 g/mol
LogP2.81
Rot. Bonds3

About 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine

4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine (PubChem CID 79110265) has the molecular formula C13H20BrN3 and a molecular weight of 298.23 g/mol. Its IUPAC name is 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
PubChem CID79110265
Molecular FormulaC13H20BrN3
Molecular Weight298.23 g/mol
Exact Mass297.08
IUPAC Name4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine
SMILESCNC1CCC(N(C)c2ncccc2Br)CC1
InChIInChI=1S/C13H20BrN3/c1-15-10-5-7-11(8-6-10)17(2)13-12(14)4-3-9-16-13/h3-4,9-11,15H,5-8H2,1-2H3
InChIKeySXHZPPAMKBUXRR-UHFFFAOYSA-N
XLogP2.81
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.23
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The IUPAC name of 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine (CID 79110265) is 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The canonical SMILES for 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine is CNC1CCC(N(C)c2ncccc2Br)CC1.
What is the InChIKey of 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
The InChIKey is SXHZPPAMKBUXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3/c1-15-10-5-7-11(8-6-10)17(2)13-12(14)4-3-9-16-13/h3-4,9-11,15H,5-8H2,1-2H3.
What are the key properties of 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine?
4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine has a molecular weight of 298.23 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-2-pyridinyl)-1-N,4-N-dimethylcyclohexane-1,4-diamine is sourced from PubChem (CID 79110265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).