4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol

C15H15BrN2O3 — CID 107738011

IUPAC4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C15H15BrN2O3/c1-9-5-10(2)14(18(20)21)7-13(9)17-8-11-6-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyLGESCMZSXZEIDC-UHFFFAOYSA-N
MW351.20 g/mol
LogP4.29
Rot. Bonds4

About 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol

4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol (PubChem CID 107738011) has the molecular formula C15H15BrN2O3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
PubChem CID107738011
Molecular FormulaC15H15BrN2O3
Molecular Weight351.20 g/mol
Exact Mass350.03
IUPAC Name4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
SMILESCc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1O
InChIInChI=1S/C15H15BrN2O3/c1-9-5-10(2)14(18(20)21)7-13(9)17-8-11-6-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3
InChIKeyLGESCMZSXZEIDC-UHFFFAOYSA-N
XLogP4.29
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.20
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2,4-dimethyl-5-nitroaniline
CID 104757456
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
4-chloro-2-[(2,5-dimethyl-4-nitroanilino)methyl]phenol
CID 103144866
2-[(2,5-dimethyl-4-nitroanilino)methyl]-4-fluorophenol
CID 107694590
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
4-[(2-bromo-4-methyl-5-nitroanilino)methyl]benzene-1,3-diol
CID 104814948
4-bromo-2-[(5-bromo-4-fluoro-2-methylanilino)methyl]phenol
CID 107738057
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol (CID 107738011) is 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol is Cc1cc(C)c([N+](=O)[O-])cc1NCc1cc(Br)ccc1O.
What is the InChIKey of 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol?
The InChIKey is LGESCMZSXZEIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3/c1-9-5-10(2)14(18(20)21)7-13(9)17-8-11-6-12(16)3-4-15(11)19/h3-7,17,19H,8H2,1-2H3.
What are the key properties of 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol?
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol has a molecular weight of 351.20 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol is sourced from PubChem (CID 107738011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).