2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride

C15H24ClNO — CID 44531450

IUPAC2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c(CNC2CCCCC2)cc1C.Cl
InChIInChI=1S/C15H23NO.ClH/c1-11-8-13(15(17)9-12(11)2)10-16-14-6-4-3-5-7-14;/h8-9,14,16-17H,3-7,10H2,1-2H3;1H
InChIKeyUSGXNEXSPVXTSJ-UHFFFAOYSA-N
MW269.82 g/mol
LogP3.85
Rot. Bonds3

About 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride

2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride (PubChem CID 44531450) has the molecular formula C15H24ClNO and a molecular weight of 269.82 g/mol. Its IUPAC name is 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride.

Molecular Properties

Compound Name2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride
PubChem CID44531450
Molecular FormulaC15H24ClNO
Molecular Weight269.82 g/mol
Exact Mass269.15
IUPAC Name2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride
SMILESCc1cc(O)c(CNC2CCCCC2)cc1C.Cl
InChIInChI=1S/C15H23NO.ClH/c1-11-8-13(15(17)9-12(11)2)10-16-14-6-4-3-5-7-14;/h8-9,14,16-17H,3-7,10H2,1-2H3;1H
InChIKeyUSGXNEXSPVXTSJ-UHFFFAOYSA-N
XLogP3.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.82
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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]-4,5-dimethylphenol;hydrochloride?
The IUPAC name of 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride (CID 44531450) is 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride.
What is the SMILES notation for 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride?
The canonical SMILES for 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride is Cc1cc(O)c(CNC2CCCCC2)cc1C.Cl.
What is the InChIKey of 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride?
The InChIKey is USGXNEXSPVXTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO.ClH/c1-11-8-13(15(17)9-12(11)2)10-16-14-6-4-3-5-7-14;/h8-9,14,16-17H,3-7,10H2,1-2H3;1H.
What are the key properties of 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride?
2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride has a molecular weight of 269.82 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(cyclohexylamino)methyl]-4,5-dimethylphenol;hydrochloride is sourced from PubChem (CID 44531450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).