2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol

C24H25NO3 — CID 164624436

IUPAC2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol
SMILESCc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25NO3/c1-17-21(19-7-5-18(6-8-19)16-25-11-12-26)3-2-4-22(17)20-9-10-23-24(15-20)28-14-13-27-23/h2-10,15,25-26H,11-14,16H2,1H3
InChIKeyUDGSTKSRZXKDAH-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.18
Rot. Bonds6

About 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol

2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol (PubChem CID 164624436) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol
PubChem CID164624436
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol
SMILESCc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H25NO3/c1-17-21(19-7-5-18(6-8-19)16-25-11-12-26)3-2-4-22(17)20-9-10-23-24(15-20)28-14-13-27-23/h2-10,15,25-26H,11-14,16H2,1H3
InChIKeyUDGSTKSRZXKDAH-UHFFFAOYSA-N
XLogP4.18
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.18
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-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol (CID 164624436) is 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol is Cc1c(-c2ccc(CNCCO)cc2)cccc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol?
The InChIKey is UDGSTKSRZXKDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-17-21(19-7-5-18(6-8-19)16-25-11-12-26)3-2-4-22(17)20-9-10-23-24(15-20)28-14-13-27-23/h2-10,15,25-26H,11-14,16H2,1H3.
What are the key properties of 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol?
2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol has a molecular weight of 375.47 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 164624436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).