3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline

C17H18BrNO2 — CID 82860228

IUPAC3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2cc(Br)cc(OC)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-8-21-16-6-4-13(5-7-16)12-19-15-9-14(18)10-17(11-15)20-2/h3-7,9-11,19H,1,8,12H2,2H3
InChIKeyQDUYOIJGRQUWPK-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.63
Rot. Bonds7

About 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline

3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 82860228) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
PubChem CID82860228
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccc(CNc2cc(Br)cc(OC)c2)cc1
InChIInChI=1S/C17H18BrNO2/c1-3-8-21-16-6-4-13(5-7-16)12-19-15-9-14(18)10-17(11-15)20-2/h3-7,9-11,19H,1,8,12H2,2H3
InChIKeyQDUYOIJGRQUWPK-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-N-[(4-iodophenyl)methyl]-5-methoxyaniline
CID 82868129
4-bromo-3-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 82859870
3,5-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 28548817
3-bromo-5-methoxy-N-[(4-nitrophenyl)methyl]aniline
CID 82857528
4-ethyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 29045466
3-bromo-5-methoxy-N-(thiophen-3-ylmethyl)aniline
CID 82858320
3-bromo-5-methoxy-N-(quinolin-6-ylmethyl)aniline
CID 82860690
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
N-methoxy-1-(4-prop-2-enoxyphenyl)methanamine
CID 82706596
2-methoxy-4-methyl-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 60931237
2,2-dimethyl-N-[(4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 61167785

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline (CID 82860228) is 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccc(CNc2cc(Br)cc(OC)c2)cc1.
What is the InChIKey of 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is QDUYOIJGRQUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c1-3-8-21-16-6-4-13(5-7-16)12-19-15-9-14(18)10-17(11-15)20-2/h3-7,9-11,19H,1,8,12H2,2H3.
What are the key properties of 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline?
3-bromo-5-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 3-bromo-5-methoxy-N-[(4-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 82860228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).