1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol

C13H19BrN2O — CID 104777117

IUPAC1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccncc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-10-2-5-13(17,6-3-10)9-16-12-4-7-15-8-11(12)14/h4,7-8,10,17H,2-3,5-6,9H2,1H3,(H,15,16)
InChIKeyRMDWIQUWYUGYBN-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.20
Rot. Bonds3

About 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol

1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol (PubChem CID 104777117) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
PubChem CID104777117
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol
SMILESCC1CCC(O)(CNc2ccncc2Br)CC1
InChIInChI=1S/C13H19BrN2O/c1-10-2-5-13(17,6-3-10)9-16-12-4-7-15-8-11(12)14/h4,7-8,10,17H,2-3,5-6,9H2,1H3,(H,15,16)
InChIKeyRMDWIQUWYUGYBN-UHFFFAOYSA-N
XLogP3.20
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol?
The IUPAC name of 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol (CID 104777117) is 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol.
What is the SMILES notation for 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol?
The canonical SMILES for 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol is CC1CCC(O)(CNc2ccncc2Br)CC1.
What is the InChIKey of 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol?
The InChIKey is RMDWIQUWYUGYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-10-2-5-13(17,6-3-10)9-16-12-4-7-15-8-11(12)14/h4,7-8,10,17H,2-3,5-6,9H2,1H3,(H,15,16).
What are the key properties of 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol?
1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol has a molecular weight of 299.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3-bromo-4-pyridinyl)amino]methyl]-4-methylcyclohexan-1-ol is sourced from PubChem (CID 104777117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).