2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol

C24H31NO3 — CID 4667607

IUPAC2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
SMILESCOc1ccc(C(CC/N=C/c2ccccc2O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO3/c1-24(2)16-19(13-15-28-24)22(18-8-10-21(27-3)11-9-18)12-14-25-17-20-6-4-5-7-23(20)26/h4-11,17,19,22,26H,12-16H2,1-3H3/b25-17+
InChIKeyMFJRMYNIXYXNOJ-KOEQRZSOSA-N
MW381.52 g/mol
LogP5.20
Rot. Bonds7

About 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol

2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol (PubChem CID 4667607) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol.

Molecular Properties

Compound Name2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
PubChem CID4667607
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Name2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol
SMILESCOc1ccc(C(CC/N=C/c2ccccc2O)C2CCOC(C)(C)C2)cc1
InChIInChI=1S/C24H31NO3/c1-24(2)16-19(13-15-28-24)22(18-8-10-21(27-3)11-9-18)12-14-25-17-20-6-4-5-7-23(20)26/h4-11,17,19,22,26H,12-16H2,1-3H3/b25-17+
InChIKeyMFJRMYNIXYXNOJ-KOEQRZSOSA-N
XLogP5.20
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7678361
2-[[3-(2,2-dimethyloxan-4-yl)-3-(2-methoxyphenyl)propyl]iminomethyl]phenol
CID 3610492
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-(4-methoxyphenyl)methanimine
CID 7364115
N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]-1-(4-methoxyphenyl)methanimine
CID 7076977
N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-1-phenylmethanimine
CID 7358429
3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 52993436
(3S)-N-benzyl-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078963
(3R)-N-benzyl-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propan-1-amine
CID 7078961
[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]-[(4-methoxyphenyl)methyl]azanium
CID 7076927
[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-[(4-methoxyphenyl)methyl]azanium
CID 7077030
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]propan-1-amine
CID 7076924
(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-N-[(4-methoxyphenyl)methyl]-3-phenylpropan-1-amine
CID 7077029

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol?
The IUPAC name of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol (CID 4667607) is 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol.
What is the SMILES notation for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol?
The canonical SMILES for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol is COc1ccc(C(CC/N=C/c2ccccc2O)C2CCOC(C)(C)C2)cc1.
What is the InChIKey of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol?
The InChIKey is MFJRMYNIXYXNOJ-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H31NO3/c1-24(2)16-19(13-15-28-24)22(18-8-10-21(27-3)11-9-18)12-14-25-17-20-6-4-5-7-23(20)26/h4-11,17,19,22,26H,12-16H2,1-3H3/b25-17+.
What are the key properties of 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol?
2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol has a molecular weight of 381.52 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]iminomethyl]phenol is sourced from PubChem (CID 4667607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).