1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine

C19H17BrClNO2 — CID 126205504

IUPAC1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
SMILESC#CCOc1c(Br)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C19H17BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-15-7-6-13(3)17(21)11-15/h1,6-7,9-12H,5,8H2,2-3H3/b22-12+
InChIKeyBYTLCUBPAXQUBZ-WSDLNYQXSA-N
MW406.71 g/mol
LogP5.57
Rot. Bonds6

About 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine

1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine (PubChem CID 126205504) has the molecular formula C19H17BrClNO2 and a molecular weight of 406.71 g/mol. Its IUPAC name is 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
PubChem CID126205504
Molecular FormulaC19H17BrClNO2
Molecular Weight406.71 g/mol
Exact Mass405.01
IUPAC Name1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine
SMILESC#CCOc1c(Br)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC
InChIInChI=1S/C19H17BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-15-7-6-13(3)17(21)11-15/h1,6-7,9-12H,5,8H2,2-3H3/b22-12+
InChIKeyBYTLCUBPAXQUBZ-WSDLNYQXSA-N
XLogP5.57
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.71
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]acetic acid
CID 126222878
1-[3-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126206843
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(4-phenoxyphenyl)methanimine
CID 126214053
4-[[2-bromo-4-[(3-chloro-4-methylphenyl)iminomethyl]-6-ethoxyphenoxy]methyl]benzoic acid
CID 126220648
(NE)-N-[(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidene]hydroxylamine
CID 6898142
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methylidenehydrazine
CID 23861029
N-(3-chloro-4-methylphenyl)-1-(3-ethoxy-5-iodo-4-methoxyphenyl)methanimine
CID 126214752
1-(3-bromo-4,5-diethoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 50884560
N-(3-chloro-4-methylphenyl)-1-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methanimine
CID 126216784
N-(3-chloro-4-methylphenyl)-1-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)methanimine
CID 126221635
2-bromo-4-[(3,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 137059390
1-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126217459

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine?
The IUPAC name of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine (CID 126205504) is 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine.
What is the SMILES notation for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine?
The canonical SMILES for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine is C#CCOc1c(Br)cc(/C=N/c2ccc(C)c(Cl)c2)cc1OCC.
What is the InChIKey of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine?
The InChIKey is BYTLCUBPAXQUBZ-WSDLNYQXSA-N. The full InChI is InChI=1S/C19H17BrClNO2/c1-4-8-24-19-16(20)9-14(10-18(19)23-5-2)12-22-15-7-6-13(3)17(21)11-15/h1,6-7,9-12H,5,8H2,2-3H3/b22-12+.
What are the key properties of 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine?
1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine has a molecular weight of 406.71 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-N-(3-chloro-4-methylphenyl)methanimine is sourced from PubChem (CID 126205504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).