3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine

C11H16N2O4 — CID 171474994

IUPAC3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-16-9-6-8(4-3-5-12)11(17-2)10(7-9)13(14)15/h6-7H,3-5,12H2,1-2H3
InChIKeyCLLLNSLKRYZZBA-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.50
Rot. Bonds6

About 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine

3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine (PubChem CID 171474994) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
PubChem CID171474994
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine
SMILESCOc1cc(CCCN)c(OC)c([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O4/c1-16-9-6-8(4-3-5-12)11(17-2)10(7-9)13(14)15/h6-7H,3-5,12H2,1-2H3
InChIKeyCLLLNSLKRYZZBA-UHFFFAOYSA-N
XLogP1.50
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.50
H-Bond Donors ≤ 51
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-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
2-(5-methoxy-7-nitro-1H-indol-3-yl)ethanamine
CID 10934571
1-[(2S)-3-azido-2-iodopropyl]-2,5-dimethoxy-3-nitrobenzene
CID 100942181
1-(dimethoxymethyl)-2,5-dimethoxy-3-nitrobenzene
CID 11821231
3-(2-nitrophenyl)propan-1-amine
CID 15715793
(3-fluoro-4-methoxy-5-nitrophenyl)methanamine
CID 82506050
[4-chloro-2-(4-methoxy-2-nitrophenoxy)phenyl]methanamine
CID 114856709
4-(3-aminopropyl)-2-methoxy-6-nitrophenol
CID 83477660
2-methoxy-1,5-dinitro-3-(nitromethyl)benzene
CID 134879641
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
(3-bromo-5-methoxy-2-nitrophenyl)methanamine
CID 171018977
[4-methoxy-2-nitro-6-(trifluoromethyl)phenyl]methanamine
CID 171019086

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine?
The IUPAC name of 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine (CID 171474994) is 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine.
What is the SMILES notation for 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine?
The canonical SMILES for 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine is COc1cc(CCCN)c(OC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine?
The InChIKey is CLLLNSLKRYZZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-16-9-6-8(4-3-5-12)11(17-2)10(7-9)13(14)15/h6-7H,3-5,12H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine?
3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine has a molecular weight of 240.26 g/mol, XLogP of 1.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxy-3-nitrophenyl)propan-1-amine is sourced from PubChem (CID 171474994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).