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

C15H16BrNO — CID 22688159

IUPAC4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline
SMILESCc1cc(OCc2ccc(N)cc2)c(C)cc1Br
InChIInChI=1S/C15H16BrNO/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3
InChIKeySVWHVHPZLPGUSQ-UHFFFAOYSA-N
MW306.20 g/mol
LogP4.23
Rot. Bonds3

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

4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline (PubChem CID 22688159) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline.

Molecular Properties

Compound Name4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline
PubChem CID22688159
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline
SMILESCc1cc(OCc2ccc(N)cc2)c(C)cc1Br
InChIInChI=1S/C15H16BrNO/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3
InChIKeySVWHVHPZLPGUSQ-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
2-bromo-4-[(4-methoxyphenyl)methoxy]-5-methylaniline
CID 137378485
4-[(4-bromo-5-methyl-2-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688418
4-bromo-3-[(4-tert-butylphenyl)methoxy]aniline
CID 103009139
2-bromo-5-[(4-bromo-2-methylphenoxy)methyl]aniline
CID 115557546
4-[(4-chloro-3,5-dimethylphenoxy)methyl]aniline
CID 22688136
2-bromo-4-(bromomethyl)-1-[(4-methylphenyl)methoxy]benzene
CID 63534889
4-[(2-bromophenyl)methoxy]-2,5-dimethylaniline
CID 55158064
O-(4-bromo-2,5-dimethylphenyl)hydroxylamine
CID 117273115
ethyl 2-bromo-5-[(4-methoxyphenyl)methoxy]-4-methylbenzoate
CID 58334561
3-[(3-bromo-5-fluorophenyl)methoxy]-4-methylaniline
CID 79704583
1-bromo-4-(3-methoxypropoxy)-2-methyl-5-phenylmethoxybenzene
CID 135296706

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline?
The IUPAC name of 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline (CID 22688159) is 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline.
What is the SMILES notation for 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline?
The canonical SMILES for 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline is Cc1cc(OCc2ccc(N)cc2)c(C)cc1Br.
What is the InChIKey of 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline?
The InChIKey is SVWHVHPZLPGUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-10-8-15(11(2)7-14(10)16)18-9-12-3-5-13(17)6-4-12/h3-8H,9,17H2,1-2H3.
What are the key properties of 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline?
4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline has a molecular weight of 306.20 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-dimethylphenoxy)methyl]aniline is sourced from PubChem (CID 22688159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).