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

C18H21NO4 — CID 16766305

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H21NO4/c20-8-7-19-12-14-1-4-16(5-2-14)23-13-15-3-6-17-18(11-15)22-10-9-21-17/h1-6,11,19-20H,7-10,12-13H2
InChIKeyFIUDDOANINUURS-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.12
Rot. Bonds7

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

2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol (PubChem CID 16766305) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
PubChem CID16766305
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol
SMILESOCCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C18H21NO4/c20-8-7-19-12-14-1-4-16(5-2-14)23-13-15-3-6-17-18(11-15)22-10-9-21-17/h1-6,11,19-20H,7-10,12-13H2
InChIKeyFIUDDOANINUURS-UHFFFAOYSA-N
XLogP2.12
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methyl]-N',N'-dimethylethane-1,2-diamine;hydrochloride
CID 163330113
2-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methylamino]ethanol;hydrochloride
CID 17057337
2-[(4-phenylmethoxyphenyl)methylamino]ethanol
CID 2200287
2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]ethanol
CID 4721972
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
5-[[4-[[3-(2-hydroxyethylamino)propylamino]methyl]phenoxy]methyl]-1,3-dimethylbenzimidazol-2-one
CID 17214319
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(2-hydroxyethyl)urea
CID 71894166
N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17057401

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol (CID 16766305) is 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol is OCCNCc1ccc(OCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol?
The InChIKey is FIUDDOANINUURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c20-8-7-19-12-14-1-4-16(5-2-14)23-13-15-3-6-17-18(11-15)22-10-9-21-17/h1-6,11,19-20H,7-10,12-13H2.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol?
2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol has a molecular weight of 315.37 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)phenyl]methylamino]ethanol is sourced from PubChem (CID 16766305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).