4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol

C13H18ClNO2 — CID 82977579

IUPAC4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol
SMILESCN(Cc1cc(Cl)ccc1O)C1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-15(12-4-6-17-7-5-12)9-10-8-11(14)2-3-13(10)16/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyOUWJBMCTFILHNO-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.66
Rot. Bonds3

About 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol

4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol (PubChem CID 82977579) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol
PubChem CID82977579
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC Name4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol
SMILESCN(Cc1cc(Cl)ccc1O)C1CCOCC1
InChIInChI=1S/C13H18ClNO2/c1-15(12-4-6-17-7-5-12)9-10-8-11(14)2-3-13(10)16/h2-3,8,12,16H,4-7,9H2,1H3
InChIKeyOUWJBMCTFILHNO-UHFFFAOYSA-N
XLogP2.66
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.66
H-Bond Donors ≤ 51
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 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol?
The IUPAC name of 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol (CID 82977579) is 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol.
What is the SMILES notation for 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol?
The canonical SMILES for 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol is CN(Cc1cc(Cl)ccc1O)C1CCOCC1.
What is the InChIKey of 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol?
The InChIKey is OUWJBMCTFILHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-15(12-4-6-17-7-5-12)9-10-8-11(14)2-3-13(10)16/h2-3,8,12,16H,4-7,9H2,1H3.
What are the key properties of 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol?
4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol has a molecular weight of 255.74 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[methyl(oxan-4-yl)amino]methyl]phenol is sourced from PubChem (CID 82977579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).