4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol

C15H16N2O4 — CID 114331736

IUPAC4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1ccc(O)cc1
InChIInChI=1S/C15H16N2O4/c1-21-15-7-4-13(17(19)20)8-12(15)10-16-9-11-2-5-14(18)6-3-11/h2-8,16,18H,9-10H2,1H3
InChIKeyCCBHGADCLZTDHX-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.60
Rot. Bonds6

About 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol

4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol (PubChem CID 114331736) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
PubChem CID114331736
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
SMILESCOc1ccc([N+](=O)[O-])cc1CNCc1ccc(O)cc1
InChIInChI=1S/C15H16N2O4/c1-21-15-7-4-13(17(19)20)8-12(15)10-16-9-11-2-5-14(18)6-3-11/h2-8,16,18H,9-10H2,1H3
InChIKeyCCBHGADCLZTDHX-UHFFFAOYSA-N
XLogP2.60
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-but-3-ynoxyphenyl)-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 119129689
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
CID 43393003
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
1-cyclopentyl-N-[(2-methoxy-5-nitrophenyl)methyl]methanamine
CID 43371036
2,2,2-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082654
N-[(2-methoxy-5-nitrophenyl)methyl]acetamide
CID 20650534
1-(2-methoxy-5-nitrophenyl)-N-[(4-methyl-3-pyridinyl)methyl]methanamine
CID 114955368
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
N-[(2-ethoxy-5-nitrophenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 47091112

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol?
The IUPAC name of 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol (CID 114331736) is 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol.
What is the SMILES notation for 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol?
The canonical SMILES for 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol is COc1ccc([N+](=O)[O-])cc1CNCc1ccc(O)cc1.
What is the InChIKey of 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol?
The InChIKey is CCBHGADCLZTDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-21-15-7-4-13(17(19)20)8-12(15)10-16-9-11-2-5-14(18)6-3-11/h2-8,16,18H,9-10H2,1H3.
What are the key properties of 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol?
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol has a molecular weight of 288.30 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol is sourced from PubChem (CID 114331736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).