2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol

C11H16N2O4 — CID 43499927

IUPAC2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-8(7-14)12-6-9-3-4-11(17-2)10(5-9)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeySHLOYVNYKWCFIE-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.07
Rot. Bonds6

About 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol

2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol (PubChem CID 43499927) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
PubChem CID43499927
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol
SMILESCOc1ccc(CNC(C)CO)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O4/c1-8(7-14)12-6-9-3-4-11(17-2)10(5-9)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3
InChIKeySHLOYVNYKWCFIE-UHFFFAOYSA-N
XLogP1.07
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.07
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

2-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249779
3-[(4-methoxy-3-nitrophenyl)methylamino]-4-methylpentan-1-ol
CID 103700869
4-[(1-hydroxypropan-2-ylamino)methyl]-2-nitrophenol
CID 115656426
N-[(4-methoxy-3-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 119126436
(2R)-2-[(3,4-dimethoxyphenyl)methylamino]propan-1-ol
CID 114985562
(1S)-N-[(4-methoxy-3-nitrophenyl)methyl]-1-phenylethanamine
CID 29048125
N-[(4-methoxy-3-nitrophenyl)methyl]-1-pyrazol-1-ylpropan-2-amine
CID 61462693
2-[(4-methoxy-3-methylphenyl)methylamino]propan-1-ol
CID 43776404
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
1-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylpentan-2-ol
CID 111119053
N-[(4-methoxy-3-nitrophenyl)methyl]hex-1-yn-3-amine
CID 106229963
3-[(4-methoxy-3-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 111469020

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol (CID 43499927) is 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol is COc1ccc(CNC(C)CO)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is SHLOYVNYKWCFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-8(7-14)12-6-9-3-4-11(17-2)10(5-9)13(15)16/h3-5,8,12,14H,6-7H2,1-2H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol?
2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 240.26 g/mol, XLogP of 1.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 43499927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).