4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate

C18H17BrNO4- — CID 2213803

IUPAC4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
SMILESC=CCOc1c(Br)cc(CNc2ccc(C(=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-3-8-24-17-15(19)9-12(10-16(17)23-2)11-20-14-6-4-13(5-7-14)18(21)22/h3-7,9-10,20H,1,8,11H2,2H3,(H,21,22)/p-1
InChIKeyZEFBWXFNXCQMCE-UHFFFAOYSA-M
MW391.24 g/mol
LogP3.00
Rot. Bonds8

About 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate

4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate (PubChem CID 2213803) has the molecular formula C18H17BrNO4- and a molecular weight of 391.24 g/mol. Its IUPAC name is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
PubChem CID2213803
Molecular FormulaC18H17BrNO4-
Molecular Weight391.24 g/mol
Exact Mass390.03
IUPAC Name4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate
SMILESC=CCOc1c(Br)cc(CNc2ccc(C(=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H18BrNO4/c1-3-8-24-17-15(19)9-12(10-16(17)23-2)11-20-14-6-4-13(5-7-14)18(21)22/h3-7,9-10,20H,1,8,11H2,2H3,(H,21,22)/p-1
InChIKeyZEFBWXFNXCQMCE-UHFFFAOYSA-M
XLogP3.00
TPSA70.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.24
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 75458697
2-[2-bromo-6-methoxy-4-[(4-methylanilino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539242
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
ethyl 4-[[3-bromo-4-[2-(tert-butylamino)-2-oxoethoxy]-5-methoxyphenyl]methylamino]benzoate
CID 1017341
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-2-methoxyphenyl]acetamide
CID 78885123
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17210603
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-ethyltetrazol-5-amine
CID 4726994
4-[(2Z)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]benzoate
CID 9013303

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate?
The IUPAC name of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate (CID 2213803) is 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate.
What is the SMILES notation for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate?
The canonical SMILES for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate is C=CCOc1c(Br)cc(CNc2ccc(C(=O)[O-])cc2)cc1OC.
What is the InChIKey of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate?
The InChIKey is ZEFBWXFNXCQMCE-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18BrNO4/c1-3-8-24-17-15(19)9-12(10-16(17)23-2)11-20-14-6-4-13(5-7-14)18(21)22/h3-7,9-10,20H,1,8,11H2,2H3,(H,21,22)/p-1.
What are the key properties of 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate?
4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate has a molecular weight of 391.24 g/mol, XLogP of 3.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 2213803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).