5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline

C15H15BrClNO — CID 107722857

IUPAC5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
SMILESCc1cc(OCc2ccc(Cl)c(N)c2)cc(C)c1Br
InChIInChI=1S/C15H15BrClNO/c1-9-5-12(6-10(2)15(9)16)19-8-11-3-4-13(17)14(18)7-11/h3-7H,8,18H2,1-2H3
InChIKeyVRCGLJKXBXPUGG-UHFFFAOYSA-N
MW340.65 g/mol
LogP4.88
Rot. Bonds3

About 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline

5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline (PubChem CID 107722857) has the molecular formula C15H15BrClNO and a molecular weight of 340.65 g/mol. Its IUPAC name is 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline.

Molecular Properties

Compound Name5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
PubChem CID107722857
Molecular FormulaC15H15BrClNO
Molecular Weight340.65 g/mol
Exact Mass339.00
IUPAC Name5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline
SMILESCc1cc(OCc2ccc(Cl)c(N)c2)cc(C)c1Br
InChIInChI=1S/C15H15BrClNO/c1-9-5-12(6-10(2)15(9)16)19-8-11-3-4-13(17)14(18)7-11/h3-7H,8,18H2,1-2H3
InChIKeyVRCGLJKXBXPUGG-UHFFFAOYSA-N
XLogP4.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.65
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[(3,5-difluorophenoxy)methyl]aniline
CID 62783723
2-chloro-5-[(3,4-dichlorophenoxy)methyl]aniline
CID 63460490
4-[(3-amino-4-chlorophenyl)methoxy]phenol
CID 117221951
2-chloro-5-[(2-methylphenoxy)methyl]aniline
CID 43349942
[4-[(4-bromo-3,5-dimethylphenoxy)methyl]phenyl]methanol
CID 107723971
2-chloro-5-(methoxymethyl)aniline
CID 43349916
5-[(2-bromo-4-chlorophenoxy)methyl]-2-chloroaniline
CID 43349955
2-chloro-5-[(3-chloro-4-fluorophenoxy)methyl]aniline
CID 63880017
2-bromo-5-[(2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723647
2-chloro-5-(pyridin-3-yloxymethyl)aniline
CID 117221990
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
2-bromo-5-[(4-bromo-2-chlorophenyl)methoxy]-1,3-dimethylbenzene
CID 107723768

Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline?
The IUPAC name of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline (CID 107722857) is 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline.
What is the SMILES notation for 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline?
The canonical SMILES for 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline is Cc1cc(OCc2ccc(Cl)c(N)c2)cc(C)c1Br.
What is the InChIKey of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline?
The InChIKey is VRCGLJKXBXPUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO/c1-9-5-12(6-10(2)15(9)16)19-8-11-3-4-13(17)14(18)7-11/h3-7H,8,18H2,1-2H3.
What are the key properties of 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline?
5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline has a molecular weight of 340.65 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-3,5-dimethylphenoxy)methyl]-2-chloroaniline is sourced from PubChem (CID 107722857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).