3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol

C16H17NO3 — CID 43193625

IUPAC3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
SMILESCC(Nc1ccc2c(c1)OCCO2)c1cccc(O)c1
InChIInChI=1S/C16H17NO3/c1-11(12-3-2-4-14(18)9-12)17-13-5-6-15-16(10-13)20-8-7-19-15/h2-6,9-11,17-18H,7-8H2,1H3
InChIKeyZNSMRSZXYMKYDE-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.34
Rot. Bonds3

About 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol

3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol (PubChem CID 43193625) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
PubChem CID43193625
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol
SMILESCC(Nc1ccc2c(c1)OCCO2)c1cccc(O)c1
InChIInChI=1S/C16H17NO3/c1-11(12-3-2-4-14(18)9-12)17-13-5-6-15-16(10-13)20-8-7-19-15/h2-6,9-11,17-18H,7-8H2,1H3
InChIKeyZNSMRSZXYMKYDE-UHFFFAOYSA-N
XLogP3.34
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-[1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)amino]ethyl]phenol
CID 43681827
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]aniline
CID 43096444
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-3-fluoroaniline
CID 43194260
2-fluoro-4-[1-(3-hydroxyphenyl)ethylamino]phenol
CID 64793713
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,6-difluoroaniline
CID 43123968
3-[1-(4-methylsulfanylanilino)ethyl]phenol
CID 43192285
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
N-[1-(5-methylfuran-2-yl)ethyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193618
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-fluoroaniline
CID 43194239
N-(2,6-dimethylheptan-4-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 29035143
N-(5-methylhexan-2-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43098963
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 103387198

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol?
The IUPAC name of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol (CID 43193625) is 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol.
What is the SMILES notation for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol?
The canonical SMILES for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol is CC(Nc1ccc2c(c1)OCCO2)c1cccc(O)c1.
What is the InChIKey of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol?
The InChIKey is ZNSMRSZXYMKYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(12-3-2-4-14(18)9-12)17-13-5-6-15-16(10-13)20-8-7-19-15/h2-6,9-11,17-18H,7-8H2,1H3.
What are the key properties of 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol?
3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol has a molecular weight of 271.32 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)ethyl]phenol is sourced from PubChem (CID 43193625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).