4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol

C17H17NO2 — CID 755342

IUPAC4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
SMILESOc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+/t17-/m1/s1
InChIKeyOOUZVIROZSTRII-AUUUKSDWSA-N
MW267.33 g/mol
LogP3.13
Rot. Bonds3

About 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol

4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol (PubChem CID 755342) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol.

Molecular Properties

Compound Name4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
PubChem CID755342
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol
SMILESOc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+/t17-/m1/s1
InChIKeyOOUZVIROZSTRII-AUUUKSDWSA-N
XLogP3.13
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]benzene-1,3-diol
CID 911185
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(4-nitrophenyl)methanimine
CID 790021
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-(3,5-dimethoxyphenyl)methanimine
CID 3119442
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3,5-dimethoxyphenyl)methanimine
CID 785961
[(1R)-3,4-dihydro-1H-isochromen-1-yl]methanethiol
CID 129369937
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(2,4-dimethoxyphenyl)methanimine
CID 739195
1-(iodomethyl)-3,4-dihydro-1H-isochromene
CID 64788937
4-[4-[2-(3,4-dihydro-1H-isochromen-1-yl)ethyl]piperazin-1-yl]phenol;dihydrochloride
CID 23288826
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 1087491
2-(3,4-dihydro-1H-isochromen-1-yl)-1-(2,4,5-trimethyloxolan-3-yl)ethanol
CID 115809561
2-(3,4-dihydro-1H-isochromen-1-yl)-N-methylethanamine
CID 14141276

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol?
The IUPAC name of 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol (CID 755342) is 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol.
What is the SMILES notation for 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol?
The canonical SMILES for 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol is Oc1ccc(/C=N/C[C@H]2OCCc3ccccc32)cc1.
What is the InChIKey of 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol?
The InChIKey is OOUZVIROZSTRII-AUUUKSDWSA-N. The full InChI is InChI=1S/C17H17NO2/c19-15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-20-17/h1-8,11,17,19H,9-10,12H2/b18-11+/t17-/m1/s1.
What are the key properties of 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol?
4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol has a molecular weight of 267.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyliminomethyl]phenol is sourced from PubChem (CID 755342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).