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

C16H15BrClNO — CID 103477909

IUPAC2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C16H15BrClNO/c1-2-10-20-15-9-4-3-6-12(15)11-19-14-8-5-7-13(18)16(14)17/h2-9,19H,1,10-11H2
InChIKeyTZKHKHHHDIZUHS-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.28
Rot. Bonds6

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

2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (PubChem CID 103477909) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
PubChem CID103477909
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC Name2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
SMILESC=CCOc1ccccc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C16H15BrClNO/c1-2-10-20-15-9-4-3-6-12(15)11-19-14-8-5-7-13(18)16(14)17/h2-9,19H,1,10-11H2
InChIKeyTZKHKHHHDIZUHS-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

2,6-dichloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 65467216
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
2-iodo-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43773432
2,3-dimethyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43765631
2-bromo-6-chloro-4-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107610536
2-methylsulfanyl-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 43780942
2-bromo-5-fluoro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 107633184
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
CID 3906390
2-methyl-N-[(2-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 7937412
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
N-[[2-[(4-bromophenyl)methoxy]phenyl]methyl]-3-chloro-2-methylaniline
CID 126127109

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline (CID 103477909) is 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is C=CCOc1ccccc1CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
The InChIKey is TZKHKHHHDIZUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-2-10-20-15-9-4-3-6-12(15)11-19-14-8-5-7-13(18)16(14)17/h2-9,19H,1,10-11H2.
What are the key properties of 2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline?
2-bromo-3-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-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline is sourced from PubChem (CID 103477909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).