2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol

C14H21N3O4 — CID 796756

IUPAC2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H21N3O4/c1-15-4-3-5-16(7-6-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyULYUWBYPEDDMBQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.45
Rot. Bonds4

About 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol

2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol (PubChem CID 796756) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol.

Molecular Properties

Compound Name2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol
PubChem CID796756
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol
SMILESCOc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C14H21N3O4/c1-15-4-3-5-16(7-6-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3
InChIKeyULYUWBYPEDDMBQ-UHFFFAOYSA-N
XLogP1.45
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol?
The IUPAC name of 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol (CID 796756) is 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol.
What is the SMILES notation for 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol?
The canonical SMILES for 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol is COc1cc(CN2CCCN(C)CC2)cc([N+](=O)[O-])c1O.
What is the InChIKey of 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol?
The InChIKey is ULYUWBYPEDDMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-15-4-3-5-16(7-6-15)10-11-8-12(17(19)20)14(18)13(9-11)21-2/h8-9,18H,3-7,10H2,1-2H3.
What are the key properties of 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol?
2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol has a molecular weight of 295.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitrophenol is sourced from PubChem (CID 796756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).