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

C16H15BrClNO — CID 3906390

IUPACN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
SMILESC=CCOc1ccc(CNc2ccccc2Cl)cc1Br
InChIInChI=1S/C16H15BrClNO/c1-2-9-20-16-8-7-12(10-13(16)17)11-19-15-6-4-3-5-14(15)18/h2-8,10,19H,1,9,11H2
InChIKeyRSSBZVDQTFIZGX-UHFFFAOYSA-N
MW352.66 g/mol
LogP5.28
Rot. Bonds6

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

N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline (PubChem CID 3906390) has the molecular formula C16H15BrClNO and a molecular weight of 352.66 g/mol. Its IUPAC name is N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline.

Molecular Properties

Compound NameN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
PubChem CID3906390
Molecular FormulaC16H15BrClNO
Molecular Weight352.66 g/mol
Exact Mass351.00
IUPAC NameN-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline
SMILESC=CCOc1ccc(CNc2ccccc2Cl)cc1Br
InChIInChI=1S/C16H15BrClNO/c1-2-9-20-16-8-7-12(10-13(16)17)11-19-15-6-4-3-5-14(15)18/h2-8,10,19H,1,9,11H2
InChIKeyRSSBZVDQTFIZGX-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

N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 60657611
2-bromo-3-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 103477909
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-chloro-2-methylaniline
CID 126128582
2-chloro-N-[[3-chloro-4-[(4-chlorophenyl)methoxy]phenyl]methyl]aniline
CID 126190527
N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloro-2-fluoroaniline
CID 43231721
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-2,3-dimethylaniline
CID 126116219
2-ethyl-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126123547
2-[2-bromo-4-[(3-chloroanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 5023749
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
2,3-dichloro-N-[(3,4-dibromophenyl)methyl]aniline
CID 113483253
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
2-[2-bromo-4-[(4-methoxyanilino)methyl]phenoxy]-N-(2-chlorophenyl)acetamide
CID 126381021

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline?
The IUPAC name of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline (CID 3906390) is N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline.
What is the SMILES notation for N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline?
The canonical SMILES for N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline is C=CCOc1ccc(CNc2ccccc2Cl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline?
The InChIKey is RSSBZVDQTFIZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClNO/c1-2-9-20-16-8-7-12(10-13(16)17)11-19-15-6-4-3-5-14(15)18/h2-8,10,19H,1,9,11H2.
What are the key properties of N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline?
N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline 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 N-[(3-bromo-4-prop-2-enoxyphenyl)methyl]-2-chloroaniline is sourced from PubChem (CID 3906390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).