2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol

C14H13BrClNO — CID 43729647

IUPAC2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
SMILESCc1ccc(Br)cc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C14H13BrClNO/c1-9-2-3-11(15)7-13(9)17-8-10-6-12(16)4-5-14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyBOOZTTBYDWXEAY-UHFFFAOYSA-N
MW326.62 g/mol
LogP4.73
Rot. Bonds3

About 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol

2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol (PubChem CID 43729647) has the molecular formula C14H13BrClNO and a molecular weight of 326.62 g/mol. Its IUPAC name is 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol.

Molecular Properties

Compound Name2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
PubChem CID43729647
Molecular FormulaC14H13BrClNO
Molecular Weight326.62 g/mol
Exact Mass324.99
IUPAC Name2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol
SMILESCc1ccc(Br)cc1NCc1cc(Cl)ccc1O
InChIInChI=1S/C14H13BrClNO/c1-9-2-3-11(15)7-13(9)17-8-10-6-12(16)4-5-14(10)18/h2-7,17-18H,8H2,1H3
InChIKeyBOOZTTBYDWXEAY-UHFFFAOYSA-N
XLogP4.73
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.62
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311
2-[(5-bromo-2-methylanilino)methyl]-4-fluorophenol
CID 103947747
4-[(5-bromo-2-methylanilino)methyl]benzene-1,2,3-triol
CID 103952954
4-bromo-2-[[2-methyl-5-(trifluoromethyl)anilino]methyl]phenol
CID 107737917
2,4-dibromo-6-[(5-chloro-2-methylanilino)methyl]phenol
CID 126121269
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
5-bromo-N-[(2-chlorophenyl)methyl]-2-methylaniline
CID 43729443
2-bromo-4-[(5-bromo-2-methylanilino)methyl]phenol
CID 60960746
4-bromo-2-[(3-chloro-2-methylanilino)methyl]phenol
CID 107737625
2-[(2-bromo-3-chloroanilino)methyl]-4-chlorophenol
CID 103478322
4-chloro-2-[(2,4-dibromo-5-methoxyanilino)methyl]phenol
CID 103411754
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol?
The IUPAC name of 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol (CID 43729647) is 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol.
What is the SMILES notation for 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol?
The canonical SMILES for 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol is Cc1ccc(Br)cc1NCc1cc(Cl)ccc1O.
What is the InChIKey of 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol?
The InChIKey is BOOZTTBYDWXEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrClNO/c1-9-2-3-11(15)7-13(9)17-8-10-6-12(16)4-5-14(10)18/h2-7,17-18H,8H2,1H3.
What are the key properties of 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol?
2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol has a molecular weight of 326.62 g/mol, XLogP of 4.73, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methylanilino)methyl]-4-chlorophenol is sourced from PubChem (CID 43729647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).