4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride

C17H28ClNO — CID 44522393

IUPAC4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride
SMILESCC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C17H27NO.ClH/c1-17(2,3)14-9-10-16(19)13(11-14)12-18-15-7-5-4-6-8-15;/h9-11,15,18-19H,4-8,12H2,1-3H3;1H
InChIKeyHFWRASIEAHKCED-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.53
Rot. Bonds3

About 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride

4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride (PubChem CID 44522393) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride
PubChem CID44522393
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC Name4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride
SMILESCC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl
InChIInChI=1S/C17H27NO.ClH/c1-17(2,3)14-9-10-16(19)13(11-14)12-18-15-7-5-4-6-8-15;/h9-11,15,18-19H,4-8,12H2,1-3H3;1H
InChIKeyHFWRASIEAHKCED-UHFFFAOYSA-N
XLogP4.53
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.53
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 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride (CID 44522393) is 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride is CC(C)(C)c1ccc(O)c(CNC2CCCCC2)c1.Cl.
What is the InChIKey of 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride?
The InChIKey is HFWRASIEAHKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO.ClH/c1-17(2,3)14-9-10-16(19)13(11-14)12-18-15-7-5-4-6-8-15;/h9-11,15,18-19H,4-8,12H2,1-3H3;1H.
What are the key properties of 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride?
4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride has a molecular weight of 297.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(cyclohexylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 44522393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).