3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline

C14H13BrClNO — CID 55104427

IUPAC3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2ccc(N)cc2Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNO/c1-9-2-5-14(13(16)6-9)18-8-10-3-4-11(17)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyMWPIUOGLNFOMLD-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.57
Rot. Bonds3

About 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline

3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline (PubChem CID 55104427) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
PubChem CID55104427
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
SMILESCc1ccc(OCc2ccc(N)cc2Br)c(Cl)c1
InChIInChI=1S/C14H13BrClNO/c1-9-2-5-14(13(16)6-9)18-8-10-3-4-11(17)7-12(10)15/h2-7H,8,17H2,1H3
InChIKeyMWPIUOGLNFOMLD-UHFFFAOYSA-N
XLogP4.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.57
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

3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
5-bromo-2-[(2-chloro-5-methylphenoxy)methyl]aniline
CID 114380808
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
2-[(2-chloro-4-methylphenyl)methoxy]-5-methylaniline
CID 106861432
2-[(2-chloro-4-methylphenyl)methoxy]-4-methylaniline
CID 106861414
3-[(2,4-dichlorophenoxy)methyl]-4-ethylaniline
CID 12526908
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
3-bromo-4-[(4-chlorophenoxy)methyl]aniline
CID 54918278
4-bromo-3-[(2,5-dimethylphenyl)methoxy]aniline
CID 103009356
4-amino-2-[(2-chloro-4-methylphenyl)methoxy]benzamide
CID 106955508
1-[3-bromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]propan-2-amine
CID 106868969
2-[(2-bromophenyl)methoxy]-4-methylaniline
CID 24691550

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline?
The IUPAC name of 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline (CID 55104427) is 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline is Cc1ccc(OCc2ccc(N)cc2Br)c(Cl)c1.
What is the InChIKey of 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline?
The InChIKey is MWPIUOGLNFOMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-2-5-14(13(16)6-9)18-8-10-3-4-11(17)7-12(10)15/h2-7H,8,17H2,1H3.
What are the key properties of 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline?
3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline has a molecular weight of 326.62 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline is sourced from PubChem (CID 55104427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).