3-bromo-4-[(4-chlorophenoxy)methyl]aniline

C13H11BrClNO — CID 54918278

IUPAC3-bromo-4-[(4-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO/c14-13-7-11(16)4-1-9(13)8-17-12-5-2-10(15)3-6-12/h1-7H,8,16H2
InChIKeyJYDVKKOEOATFHD-UHFFFAOYSA-N
MW312.59 g/mol
LogP4.26
Rot. Bonds3

About 3-bromo-4-[(4-chlorophenoxy)methyl]aniline

3-bromo-4-[(4-chlorophenoxy)methyl]aniline (PubChem CID 54918278) has the molecular formula C13H11BrClNO and a molecular weight of 312.59 g/mol. Its IUPAC name is 3-bromo-4-[(4-chlorophenoxy)methyl]aniline.

Molecular Properties

Compound Name3-bromo-4-[(4-chlorophenoxy)methyl]aniline
PubChem CID54918278
Molecular FormulaC13H11BrClNO
Molecular Weight312.59 g/mol
Exact Mass310.97
IUPAC Name3-bromo-4-[(4-chlorophenoxy)methyl]aniline
SMILESNc1ccc(COc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C13H11BrClNO/c14-13-7-11(16)4-1-9(13)8-17-12-5-2-10(15)3-6-12/h1-7H,8,16H2
InChIKeyJYDVKKOEOATFHD-UHFFFAOYSA-N
XLogP4.26
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.59
LogP ≤ 54.26
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-bromo-1-[(4-chlorophenoxy)methyl]-4-fluorobenzene
CID 63457531
3-bromo-4-[[4-(2-methoxyethyl)phenoxy]methyl]aniline
CID 60790726
4-[(2,4-dichlorophenyl)methoxy]aniline
CID 11579870
1-bromo-4-chloro-2-[(4-chlorophenoxy)methyl]benzene
CID 134102081
4-[(4-bromo-3-fluorophenoxy)methyl]-3-chloroaniline
CID 65203491
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]aniline
CID 60791838
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]aniline
CID 116688671
3-bromo-4-[(2-chloro-4-methylphenoxy)methyl]aniline
CID 55104427
4-[(6-bromonaphthalen-2-yl)oxymethyl]-3-chloroaniline
CID 63458613
1-[(4-bromophenoxy)methyl]-4-chloro-2-fluorobenzene
CID 97046774
4-[(4-bromophenoxy)methyl]-3-methoxyaniline
CID 114112246
1,4-dichloro-2-[(4-chlorophenoxy)methyl]benzene
CID 65317932

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(4-chlorophenoxy)methyl]aniline?
The IUPAC name of 3-bromo-4-[(4-chlorophenoxy)methyl]aniline (CID 54918278) is 3-bromo-4-[(4-chlorophenoxy)methyl]aniline.
What is the SMILES notation for 3-bromo-4-[(4-chlorophenoxy)methyl]aniline?
The canonical SMILES for 3-bromo-4-[(4-chlorophenoxy)methyl]aniline is Nc1ccc(COc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(4-chlorophenoxy)methyl]aniline?
The InChIKey is JYDVKKOEOATFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO/c14-13-7-11(16)4-1-9(13)8-17-12-5-2-10(15)3-6-12/h1-7H,8,16H2.
What are the key properties of 3-bromo-4-[(4-chlorophenoxy)methyl]aniline?
3-bromo-4-[(4-chlorophenoxy)methyl]aniline has a molecular weight of 312.59 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(4-chlorophenoxy)methyl]aniline is sourced from PubChem (CID 54918278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).