2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride

C17H30ClNO3 — CID 45259598

IUPAC2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride
SMILESCCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C17H29NO3.ClH/c1-4-5-6-7-8-9-10-18-13-14-11-15(20-2)17(19)16(12-14)21-3;/h11-12,18-19H,4-10,13H2,1-3H3;1H
InChIKeyCTNZLANJVLOMKZ-UHFFFAOYSA-N
MW331.88 g/mol
LogP4.28
Rot. Bonds11

About 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride

2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride (PubChem CID 45259598) has the molecular formula C17H30ClNO3 and a molecular weight of 331.88 g/mol. Its IUPAC name is 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride
PubChem CID45259598
Molecular FormulaC17H30ClNO3
Molecular Weight331.88 g/mol
Exact Mass331.19
IUPAC Name2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride
SMILESCCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl
InChIInChI=1S/C17H29NO3.ClH/c1-4-5-6-7-8-9-10-18-13-14-11-15(20-2)17(19)16(12-14)21-3;/h11-12,18-19H,4-10,13H2,1-3H3;1H
InChIKeyCTNZLANJVLOMKZ-UHFFFAOYSA-N
XLogP4.28
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.88
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride?
The IUPAC name of 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride (CID 45259598) is 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride?
The canonical SMILES for 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride is CCCCCCCCNCc1cc(OC)c(O)c(OC)c1.Cl.
What is the InChIKey of 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride?
The InChIKey is CTNZLANJVLOMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3.ClH/c1-4-5-6-7-8-9-10-18-13-14-11-15(20-2)17(19)16(12-14)21-3;/h11-12,18-19H,4-10,13H2,1-3H3;1H.
What are the key properties of 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride?
2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride has a molecular weight of 331.88 g/mol, XLogP of 4.28, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethoxy-4-[(octylamino)methyl]phenol;hydrochloride is sourced from PubChem (CID 45259598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).