cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine

C11H16BrN3 — CID 93453964

IUPACcis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ccc(Br)cn1
InChIInChI=1S/C11H16BrN3/c12-8-5-6-11(14-7-8)15-10-4-2-1-3-9(10)13/h5-7,9-10H,1-4,13H2,(H,14,15)/t9-,10+/m1/s1
InChIKeyLBXCRKBAFCZSSU-ZJUUUORDSA-N
MW270.17 g/mol
LogP2.53
Rot. Bonds2

About cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine

cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine (PubChem CID 93453964) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
PubChem CID93453964
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Namecis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine
SMILESN[C@@H]1CCCC[C@@H]1Nc1ccc(Br)cn1
InChIInChI=1S/C11H16BrN3/c12-8-5-6-11(14-7-8)15-10-4-2-1-3-9(10)13/h5-7,9-10H,1-4,13H2,(H,14,15)/t9-,10+/m1/s1
InChIKeyLBXCRKBAFCZSSU-ZJUUUORDSA-N
XLogP2.53
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine (CID 93453964) is cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine is N[C@@H]1CCCC[C@@H]1Nc1ccc(Br)cn1.
What is the InChIKey of cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine?
The InChIKey is LBXCRKBAFCZSSU-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H16BrN3/c12-8-5-6-11(14-7-8)15-10-4-2-1-3-9(10)13/h5-7,9-10H,1-4,13H2,(H,14,15)/t9-,10+/m1/s1.
What are the key properties of cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine?
cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine has a molecular weight of 270.17 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-N-(5-bromo-2-pyridinyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 93453964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).