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

C15H16N2O3 — CID 115912338

IUPAC4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
SMILESCc1ccc(O)c(CNc2cc(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-10-4-6-15(18)12(7-10)9-16-13-8-11(2)3-5-14(13)17(19)20/h3-8,16,18H,9H2,1-2H3
InChIKeyLAVIFVFCYDJXEH-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.53
Rot. Bonds4

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

4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol (PubChem CID 115912338) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol.

Molecular Properties

Compound Name4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
PubChem CID115912338
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol
SMILESCc1ccc(O)c(CNc2cc(C)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H16N2O3/c1-10-4-6-15(18)12(7-10)9-16-13-8-11(2)3-5-14(13)17(19)20/h3-8,16,18H,9H2,1-2H3
InChIKeyLAVIFVFCYDJXEH-UHFFFAOYSA-N
XLogP3.53
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.53
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-bromo-2-[(5-methyl-2-nitroanilino)methyl]phenol
CID 107737999
4-methyl-2-[(3-methyl-4-nitroanilino)methyl]phenol
CID 63324660
5-methyl-2-nitro-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 115912414
2-bromo-4-[(5-methyl-2-nitroanilino)methyl]phenol
CID 115715963
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
4-fluoro-2-[(5-fluoro-2-nitroanilino)methyl]phenol
CID 107694527
2-[(4,5-dimethyl-2-nitroanilino)methyl]-4-fluorophenol
CID 107694431
CID 89060793
CID 89060793
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methyl-2-nitroaniline
CID 112698368
5-methyl-2-nitro-N-(pyrimidin-5-ylmethyl)aniline
CID 112557598
5-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 75356397
methyl 2-(5-methyl-2-nitroanilino)acetate
CID 58926520

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The IUPAC name of 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol (CID 115912338) is 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol.
What is the SMILES notation for 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The canonical SMILES for 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol is Cc1ccc(O)c(CNc2cc(C)ccc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol?
The InChIKey is LAVIFVFCYDJXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-4-6-15(18)12(7-10)9-16-13-8-11(2)3-5-14(13)17(19)20/h3-8,16,18H,9H2,1-2H3.
What are the key properties of 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol?
4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol has a molecular weight of 272.30 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(5-methyl-2-nitroanilino)methyl]phenol is sourced from PubChem (CID 115912338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).