1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine

C19H22ClNO2 — CID 126380326

IUPAC1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H22ClNO2/c1-5-14(3)23-19-17(20)10-15(11-18(19)22-4)12-21-16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3/b21-12+/t14-/m0/s1
InChIKeyOPEIKQWFZWTOCR-OMBDHMDGSA-N
MW331.84 g/mol
LogP5.58
Rot. Bonds6

About 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine

1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine (PubChem CID 126380326) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
PubChem CID126380326
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC Name1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
SMILESCC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC
InChIInChI=1S/C19H22ClNO2/c1-5-14(3)23-19-17(20)10-15(11-18(19)22-4)12-21-16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3/b21-12+/t14-/m0/s1
InChIKeyOPEIKQWFZWTOCR-OMBDHMDGSA-N
XLogP5.58
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.84
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(3-chlorophenyl)methanimine
CID 126391506
N-[4-[[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]phenyl]acetamide
CID 126393613
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2-chlorophenyl)methanimine
CID 126386568
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methyl-3-nitrophenyl)methanimine
CID 126382076
1-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(2,4-dichlorophenyl)methanimine
CID 126389107
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 137050390
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-methylphenyl)methanimine
CID 50885371
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-2-chlorobenzamide
CID 126384401
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-1,1,2,2,3,3,3-heptafluoropropan-1-amine
CID 126036197
N-[(Z)-[4-[(2R)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126196928
N-[(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 3597843
1-[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-(4-methylphenyl)methanimine
CID 126219299

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine (CID 126380326) is 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine is CC[C@H](C)Oc1c(Cl)cc(/C=N/c2ccc(C)cc2)cc1OC.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine?
The InChIKey is OPEIKQWFZWTOCR-OMBDHMDGSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-5-14(3)23-19-17(20)10-15(11-18(19)22-4)12-21-16-8-6-13(2)7-9-16/h6-12,14H,5H2,1-4H3/b21-12+/t14-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine?
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine has a molecular weight of 331.84 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine is sourced from PubChem (CID 126380326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).