4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline

C17H18BrNO2 — CID 82859870

IUPAC4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(Br)c(OC)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-10-21-15-7-4-13(5-8-15)12-19-14-6-9-16(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3
InChIKeyQMQAEVGQCBGICZ-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.63
Rot. Bonds7

About 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline

4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 82859870) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID82859870
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2ccc(Br)c(OC)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-10-21-15-7-4-13(5-8-15)12-19-14-6-9-16(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3
InChIKeyQMQAEVGQCBGICZ-UHFFFAOYSA-N
XLogP4.63
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82860228
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
4-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 66525608
2-methoxy-4-methyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 60931237
3-chloro-4-fluoro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28830718
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
4-bromo-N-(isoquinolin-6-ylmethyl)-3-methoxyaniline
CID 107038810
2-[4-[(4-prop-2-enoxyphenyl)methylamino]phenyl]ethanol
CID 61238423
1-bromo-4-methoxy-2-prop-2-enoxybenzene
CID 14703422

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline (CID 82859870) is 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2ccc(Br)c(OC)c2)cc1.
What is the InChIKey of 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is QMQAEVGQCBGICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-10-21-15-7-4-13(5-8-15)12-19-14-6-9-16(18)17(11-14)20-2/h3-9,11,19H,1,10,12H2,2H3.
What are the key properties of 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 348.24 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 82859870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).