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

C14H13BrN2O3 — CID 107737999

IUPAC4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(Br)ccc2O)c1
InChIInChI=1S/C14H13BrN2O3/c1-9-2-4-13(17(19)20)12(6-9)16-8-10-7-11(15)3-5-14(10)18/h2-7,16,18H,8H2,1H3
InChIKeyCNXSICFDPUCPTE-UHFFFAOYSA-N
MW337.17 g/mol
LogP3.98
Rot. Bonds4

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

4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol (PubChem CID 107737999) has the molecular formula C14H13BrN2O3 and a molecular weight of 337.17 g/mol. Its IUPAC name is 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
PubChem CID107737999
Molecular FormulaC14H13BrN2O3
Molecular Weight337.17 g/mol
Exact Mass336.01
IUPAC Name4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
SMILESCc1ccc([N+](=O)[O-])c(NCc2cc(Br)ccc2O)c1
InChIInChI=1S/C14H13BrN2O3/c1-9-2-4-13(17(19)20)12(6-9)16-8-10-7-11(15)3-5-14(10)18/h2-7,16,18H,8H2,1H3
InChIKeyCNXSICFDPUCPTE-UHFFFAOYSA-N
XLogP3.98
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 53.98
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'}

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Related Compounds

4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115912338
4-bromo-2-[(2,4-dimethyl-5-nitroanilino)methyl]phenol
CID 107738011
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
4-bromo-2-[(4-chloro-2-nitroanilino)methyl]phenol
CID 107737706
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
4-bromo-2-[(2-fluoro-4-nitroanilino)methyl]phenol
CID 107737861
4-bromo-2-[(4-chloro-3-nitroanilino)methyl]phenol
CID 107737746
5-[(5-bromo-2-nitrophenyl)methylamino]-2-methylphenol
CID 107700878

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The IUPAC name of 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol (CID 107737999) is 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The canonical SMILES for 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol is Cc1ccc([N+](=O)[O-])c(NCc2cc(Br)ccc2O)c1.
What is the InChIKey of 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The InChIKey is CNXSICFDPUCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O3/c1-9-2-4-13(17(19)20)12(6-9)16-8-10-7-11(15)3-5-14(10)18/h2-7,16,18H,8H2,1H3.
What are the key properties of 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol?
4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol has a molecular weight of 337.17 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 107737999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).