3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol

C11H16N2O4 — CID 43393003

IUPAC3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCO
InChIInChI=1S/C11H16N2O4/c1-17-11-4-3-10(13(15)16)7-9(11)8-12-5-2-6-14/h3-4,7,12,14H,2,5-6,8H2,1H3
InChIKeyHEDPTZUTKJLFRG-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.08
Rot. Bonds7

About 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol

3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol (PubChem CID 43393003) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
PubChem CID43393003
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol
SMILESCOc1ccc([N+](=O)[O-])cc1CNCCCO
InChIInChI=1S/C11H16N2O4/c1-17-11-4-3-10(13(15)16)7-9(11)8-12-5-2-6-14/h3-4,7,12,14H,2,5-6,8H2,1H3
InChIKeyHEDPTZUTKJLFRG-UHFFFAOYSA-N
XLogP1.08
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-methoxy-N-[(2-methoxy-5-nitrophenyl)methyl]ethanamine
CID 43082616
4,4,4-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]butan-1-amine
CID 115518236
5,5,5-trifluoro-N-[(2-methoxy-5-nitrophenyl)methyl]pentan-1-amine
CID 115518854
ethyl 4-[(2-methoxy-5-nitrophenyl)methylamino]butanoate
CID 60677428
2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl carbamate
CID 83210722
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278
3-[2-[(2-methoxy-5-nitrophenyl)methylamino]ethyl]-1,1-dimethylurea
CID 83113340
N-methoxy-1-(2-methoxy-5-nitrophenyl)methanamine
CID 60702867
4-[[(2-methoxy-5-nitrophenyl)methylamino]methyl]phenol
CID 114331736
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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol?
The IUPAC name of 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol (CID 43393003) is 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol.
What is the SMILES notation for 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol?
The canonical SMILES for 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol is COc1ccc([N+](=O)[O-])cc1CNCCCO.
What is the InChIKey of 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol?
The InChIKey is HEDPTZUTKJLFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-17-11-4-3-10(13(15)16)7-9(11)8-12-5-2-6-14/h3-4,7,12,14H,2,5-6,8H2,1H3.
What are the key properties of 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol?
3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol has a molecular weight of 240.26 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-nitrophenyl)methylamino]propan-1-ol is sourced from PubChem (CID 43393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).