4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol

C17H17NO3 — CID 870958

IUPAC4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol
SMILESC[C@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17NO3/c1-12(18-10-13-6-8-14(19)9-7-13)17-11-20-15-4-2-3-5-16(15)21-17/h2-10,12,17,19H,11H2,1H3/b18-10+/t12-,17-/m0/s1
InChIKeySFECSRDBATWEHZ-BXZUDYATSA-N
MW283.33 g/mol
LogP3.04
Rot. Bonds3

About 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol

4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol (PubChem CID 870958) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol
PubChem CID870958
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol
SMILESC[C@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C17H17NO3/c1-12(18-10-13-6-8-14(19)9-7-13)17-11-20-15-4-2-3-5-16(15)21-17/h2-10,12,17,19H,11H2,1H3/b18-10+/t12-,17-/m0/s1
InChIKeySFECSRDBATWEHZ-BXZUDYATSA-N
XLogP3.04
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol?
The IUPAC name of 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol (CID 870958) is 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol.
What is the SMILES notation for 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol?
The canonical SMILES for 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol is C[C@H](/N=C/c1ccc(O)cc1)[C@@H]1COc2ccccc2O1.
What is the InChIKey of 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol?
The InChIKey is SFECSRDBATWEHZ-BXZUDYATSA-N. The full InChI is InChI=1S/C17H17NO3/c1-12(18-10-13-6-8-14(19)9-7-13)17-11-20-15-4-2-3-5-16(15)21-17/h2-10,12,17,19H,11H2,1H3/b18-10+/t12-,17-/m0/s1.
What are the key properties of 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol?
4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol has a molecular weight of 283.33 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]iminomethyl]phenol is sourced from PubChem (CID 870958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).