4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

C16H17BrClNO — CID 43774893

IUPAC4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-15-8-7-13(17)9-14(15)18/h3-9,11,19H,10H2,1-2H3
InChIKeyZYBXDFYPSMNEMV-UHFFFAOYSA-N
MW354.68 g/mol
LogP5.50
Rot. Bonds5

About 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline

4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 43774893) has the molecular formula C16H17BrClNO and a molecular weight of 354.68 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
PubChem CID43774893
Molecular FormulaC16H17BrClNO
Molecular Weight354.68 g/mol
Exact Mass353.02
IUPAC Name4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCC(C)Oc1ccccc1CNc1ccc(Br)cc1Cl
InChIInChI=1S/C16H17BrClNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-15-8-7-13(17)9-14(15)18/h3-9,11,19H,10H2,1-2H3
InChIKeyZYBXDFYPSMNEMV-UHFFFAOYSA-N
XLogP5.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.68
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773952
2,3-dichloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39447537
2-chloro-N-[[2-(difluoromethoxy)phenyl]methyl]-4-methylaniline
CID 28967609
2-[(4-bromo-2-chloroanilino)methyl]-6-methoxyphenol
CID 43347281
3,5-dimethyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39369011
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39438809
methyl 2-[(4-bromo-2-chloroanilino)methyl]benzoate
CID 43774895
4-bromo-N-[[2-(difluoromethoxy)phenyl]methyl]-2-ethylaniline
CID 81289888
2,6-dibromo-4-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773543
2,4-dichloro-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 54795837
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
CID 66542996
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline (CID 43774893) is 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline is CC(C)Oc1ccccc1CNc1ccc(Br)cc1Cl.
What is the InChIKey of 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is ZYBXDFYPSMNEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrClNO/c1-11(2)20-16-6-4-3-5-12(16)10-19-15-8-7-13(17)9-14(15)18/h3-9,11,19H,10H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 354.68 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 43774893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).