1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine

C17H17Cl2NO — CID 126027533

IUPAC1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine
SMILESCC[C@H](C)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C17H17Cl2NO/c1-3-12(2)21-17-8-7-13(9-16(17)19)11-20-15-6-4-5-14(18)10-15/h4-12H,3H2,1-2H3/b20-11+/t12-/m0/s1
InChIKeyWCWPRXQZCQSMNR-DQAKUKQTSA-N
MW322.24 g/mol
LogP5.92
Rot. Bonds5

About 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine

1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine (PubChem CID 126027533) has the molecular formula C17H17Cl2NO and a molecular weight of 322.24 g/mol. Its IUPAC name is 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine.

Molecular Properties

Compound Name1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine
PubChem CID126027533
Molecular FormulaC17H17Cl2NO
Molecular Weight322.24 g/mol
Exact Mass321.07
IUPAC Name1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine
SMILESCC[C@H](C)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl
InChIInChI=1S/C17H17Cl2NO/c1-3-12(2)21-17-8-7-13(9-16(17)19)11-20-15-6-4-5-14(18)10-15/h4-12H,3H2,1-2H3/b20-11+/t12-/m0/s1
InChIKeyWCWPRXQZCQSMNR-DQAKUKQTSA-N
XLogP5.92
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.24
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(3-chlorophenoxy)acetamide
CID 126021013
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-chlorophenoxy)acetamide
CID 126019698
(2R)-2-[4-[(3-chlorophenyl)iminomethyl]-2-methoxyphenoxy]propanoic acid
CID 126017797
N-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-naphthalen-1-yloxyacetamide
CID 126027372
N-[(E)-[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 126018731
1-[3-bromo-4-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126210174
1-[(E)-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylideneamino]-3-phenylurea
CID 126015956
1-[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126222259
4-[(3-chlorophenyl)iminomethyl]phenol
CID 4592750
4-[(4-butan-2-yloxy-3-chlorophenyl)methylideneamino]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 4579973
1-[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]-N-(4-methylphenyl)methanimine
CID 126380326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine?
The IUPAC name of 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine (CID 126027533) is 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine.
What is the SMILES notation for 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine?
The canonical SMILES for 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine is CC[C@H](C)Oc1ccc(/C=N/c2cccc(Cl)c2)cc1Cl.
What is the InChIKey of 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine?
The InChIKey is WCWPRXQZCQSMNR-DQAKUKQTSA-N. The full InChI is InChI=1S/C17H17Cl2NO/c1-3-12(2)21-17-8-7-13(9-16(17)19)11-20-15-6-4-5-14(18)10-15/h4-12H,3H2,1-2H3/b20-11+/t12-/m0/s1.
What are the key properties of 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine?
1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine has a molecular weight of 322.24 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]-N-(3-chlorophenyl)methanimine is sourced from PubChem (CID 126027533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).