2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol

C18H22N2O — CID 42424481

IUPAC2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol
SMILESOc1ccc(-c2cccnc2)cc1CNC1CCCCC1
InChIInChI=1S/C18H22N2O/c21-18-9-8-14(15-5-4-10-19-12-15)11-16(18)13-20-17-6-2-1-3-7-17/h4-5,8-12,17,20-21H,1-3,6-7,13H2
InChIKeyBOTRWXBDOOETKK-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.88
Rot. Bonds4

About 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol

2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol (PubChem CID 42424481) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol
PubChem CID42424481
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol
SMILESOc1ccc(-c2cccnc2)cc1CNC1CCCCC1
InChIInChI=1S/C18H22N2O/c21-18-9-8-14(15-5-4-10-19-12-15)11-16(18)13-20-17-6-2-1-3-7-17/h4-5,8-12,17,20-21H,1-3,6-7,13H2
InChIKeyBOTRWXBDOOETKK-UHFFFAOYSA-N
XLogP3.88
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol?
The IUPAC name of 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol (CID 42424481) is 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol is Oc1ccc(-c2cccnc2)cc1CNC1CCCCC1.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol?
The InChIKey is BOTRWXBDOOETKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18-9-8-14(15-5-4-10-19-12-15)11-16(18)13-20-17-6-2-1-3-7-17/h4-5,8-12,17,20-21H,1-3,6-7,13H2.
What are the key properties of 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol?
2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol has a molecular weight of 282.39 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-4-pyridin-3-ylphenol is sourced from PubChem (CID 42424481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).