2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride

C24H34ClNO3 — CID 45488550

IUPAC2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride
SMILESCCC1(C)CC(CCNCc2ccccc2O)(c2ccc(OC)cc2)CCO1.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-9-11-21(27-3)12-10-20)13-15-25-17-19-7-5-6-8-22(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H
InChIKeyDVERFKWCBMEUGS-UHFFFAOYSA-N
MW419.99 g/mol
LogP5.22
Rot. Bonds8

About 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride

2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride (PubChem CID 45488550) has the molecular formula C24H34ClNO3 and a molecular weight of 419.99 g/mol. Its IUPAC name is 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride
PubChem CID45488550
Molecular FormulaC24H34ClNO3
Molecular Weight419.99 g/mol
Exact Mass419.22
IUPAC Name2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride
SMILESCCC1(C)CC(CCNCc2ccccc2O)(c2ccc(OC)cc2)CCO1.Cl
InChIInChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-9-11-21(27-3)12-10-20)13-15-25-17-19-7-5-6-8-22(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H
InChIKeyDVERFKWCBMEUGS-UHFFFAOYSA-N
XLogP5.22
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.99
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride?
The IUPAC name of 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride (CID 45488550) is 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride.
What is the SMILES notation for 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride?
The canonical SMILES for 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride is CCC1(C)CC(CCNCc2ccccc2O)(c2ccc(OC)cc2)CCO1.Cl.
What is the InChIKey of 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride?
The InChIKey is DVERFKWCBMEUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3.ClH/c1-4-23(2)18-24(14-16-28-23,20-9-11-21(27-3)12-10-20)13-15-25-17-19-7-5-6-8-22(19)26;/h5-12,25-26H,4,13-18H2,1-3H3;1H.
What are the key properties of 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride?
2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride has a molecular weight of 419.99 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-ethyl-4-(4-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol;hydrochloride is sourced from PubChem (CID 45488550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).