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

C24H33NO3 — CID 3132840

IUPAC2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
SMILESCCC1(C)CC(CCNCc2ccccc2O)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H33NO3/c1-4-23(2)18-24(14-16-28-23,20-10-6-8-12-22(20)27-3)13-15-25-17-19-9-5-7-11-21(19)26/h5-12,25-26H,4,13-18H2,1-3H3
InChIKeyZURXJQRDJNACHN-UHFFFAOYSA-N
MW383.53 g/mol
LogP4.80
Rot. Bonds8

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

2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol (PubChem CID 3132840) has the molecular formula C24H33NO3 and a molecular weight of 383.53 g/mol. Its IUPAC name is 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol.

Molecular Properties

Compound Name2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
PubChem CID3132840
Molecular FormulaC24H33NO3
Molecular Weight383.53 g/mol
Exact Mass383.25
IUPAC Name2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol
SMILESCCC1(C)CC(CCNCc2ccccc2O)(c2ccccc2OC)CCO1
InChIInChI=1S/C24H33NO3/c1-4-23(2)18-24(14-16-28-23,20-10-6-8-12-22(20)27-3)13-15-25-17-19-9-5-7-11-21(19)26/h5-12,25-26H,4,13-18H2,1-3H3
InChIKeyZURXJQRDJNACHN-UHFFFAOYSA-N
XLogP4.80
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.80
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-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The IUPAC name of 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol (CID 3132840) is 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol.
What is the SMILES notation for 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The canonical SMILES for 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol is CCC1(C)CC(CCNCc2ccccc2O)(c2ccccc2OC)CCO1.
What is the InChIKey of 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
The InChIKey is ZURXJQRDJNACHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3/c1-4-23(2)18-24(14-16-28-23,20-10-6-8-12-22(20)27-3)13-15-25-17-19-9-5-7-11-21(19)26/h5-12,25-26H,4,13-18H2,1-3H3.
What are the key properties of 2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol?
2-[[2-[2-ethyl-4-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol has a molecular weight of 383.53 g/mol, XLogP of 4.80, 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-(2-methoxyphenyl)-2-methyloxan-4-yl]ethylamino]methyl]phenol is sourced from PubChem (CID 3132840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).