N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline

C17H18BrClN2O2 — CID 7971829

IUPACN-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
SMILESCCCOc1c(Br)cc(/C=N\Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18BrClN2O2/c1-3-8-23-17-15(18)9-12(10-16(17)22-2)11-20-21-14-6-4-13(19)5-7-14/h4-7,9-11,21H,3,8H2,1-2H3/b20-11-
InChIKeyJGGOACXQEOCXMB-JAIQZWGSSA-N
MW397.70 g/mol
LogP5.35
Rot. Bonds7

About N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline

N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline (PubChem CID 7971829) has the molecular formula C17H18BrClN2O2 and a molecular weight of 397.70 g/mol. Its IUPAC name is N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline.

Molecular Properties

Compound NameN-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
PubChem CID7971829
Molecular FormulaC17H18BrClN2O2
Molecular Weight397.70 g/mol
Exact Mass396.02
IUPAC NameN-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline
SMILESCCCOc1c(Br)cc(/C=N\Nc2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C17H18BrClN2O2/c1-3-8-23-17-15(18)9-12(10-16(17)22-2)11-20-21-14-6-4-13(19)5-7-14/h4-7,9-11,21H,3,8H2,1-2H3/b20-11-
InChIKeyJGGOACXQEOCXMB-JAIQZWGSSA-N
XLogP5.35
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.70
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-4-chloroaniline
CID 110506158
2-[2-bromo-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetonitrile
CID 19579336
4-chloro-N-[(E)-(3-methoxy-5-nitro-4-propoxyphenyl)methylideneamino]aniline
CID 110506116
4-chloro-N-[(E)-(4-ethoxy-3,5-dimethoxyphenyl)methylideneamino]aniline
CID 110506062
N-[(E)-(3,5-dimethoxy-4-propoxyphenyl)methylideneamino]-4-methylaniline
CID 110505430
N'-[(3-bromo-4-butoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4559520
3-[(2Z)-2-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 7971833
4-chloro-N-[(E)-(3-chloro-5-ethoxy-4-propoxyphenyl)methylideneamino]aniline
CID 110506129
N'-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 4569066
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618406
N'-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]-N-(4-chlorophenyl)propanediamide
CID 3605378
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline?
The IUPAC name of N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline (CID 7971829) is N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline.
What is the SMILES notation for N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline?
The canonical SMILES for N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline is CCCOc1c(Br)cc(/C=N\Nc2ccc(Cl)cc2)cc1OC.
What is the InChIKey of N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline?
The InChIKey is JGGOACXQEOCXMB-JAIQZWGSSA-N. The full InChI is InChI=1S/C17H18BrClN2O2/c1-3-8-23-17-15(18)9-12(10-16(17)22-2)11-20-21-14-6-4-13(19)5-7-14/h4-7,9-11,21H,3,8H2,1-2H3/b20-11-.
What are the key properties of N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline?
N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline has a molecular weight of 397.70 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-bromo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-chloroaniline is sourced from PubChem (CID 7971829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).