4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol

C14H14N2O3 — CID 151046873

IUPAC4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol
SMILESCc1c(O)ccc(-c2ccccc2CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-9-13(17)7-6-12(14(9)16(18)19)11-5-3-2-4-10(11)8-15/h2-7,17H,8,15H2,1H3
InChIKeyMDGYJHBSQQNNSX-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.73
Rot. Bonds3

About 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol

4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol (PubChem CID 151046873) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol.

Molecular Properties

Compound Name4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol
PubChem CID151046873
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol
SMILESCc1c(O)ccc(-c2ccccc2CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O3/c1-9-13(17)7-6-12(14(9)16(18)19)11-5-3-2-4-10(11)8-15/h2-7,17H,8,15H2,1H3
InChIKeyMDGYJHBSQQNNSX-UHFFFAOYSA-N
XLogP2.73
TPSA89.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol?
The IUPAC name of 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol (CID 151046873) is 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol.
What is the SMILES notation for 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol?
The canonical SMILES for 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol is Cc1c(O)ccc(-c2ccccc2CN)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol?
The InChIKey is MDGYJHBSQQNNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-9-13(17)7-6-12(14(9)16(18)19)11-5-3-2-4-10(11)8-15/h2-7,17H,8,15H2,1H3.
What are the key properties of 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol?
4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol has a molecular weight of 258.28 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)phenyl]-2-methyl-3-nitrophenol is sourced from PubChem (CID 151046873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).