2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

C16H15BrClNO — CID 81263289

IUPAC2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C16H15BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h2-8,10,19H,1,9,11H2
InChIKeyAIPPDWBEOWMKEB-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.28
Rot. Bonds6

About 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline

2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 81263289) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID81263289
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C16H15BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h2-8,10,19H,1,9,11H2
InChIKeyAIPPDWBEOWMKEB-UHFFFAOYSA-N
XLogP5.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 103477909
2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107610536
2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216
2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43773432
N-[(2-bromo-5-fluorophenyl)methyl]-1-(2-prop-2-enoxyphenyl)methanamine
CID 60962267
2-[2-[(2-bromo-4-chloroanilino)methyl]phenoxy]acetonitrile
CID 81262587
2-bromo-5-chloro-N-[(2,3-dichlorophenyl)methyl]aniline
CID 81263519
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43780942
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 81263289) is 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is AIPPDWBEOWMKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-2-9-20-16-6-4-3-5-12(16)11-19-15-10-13(18)7-8-14(15)17/h2-8,10,19H,1,9,11H2.
What are the key properties of 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline has a molecular weight of 352.66 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 81263289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).