2-(4,5-dimethoxy-2-nitrophenyl)ethanamine

C10H14N2O4 — CID 3457793

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)ethanamine
SMILESCOc1cc(CCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H14N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3-4,11H2,1-2H3
InChIKeyXRCCQNXLMRHYBK-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.11
Rot. Bonds5

About 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine

2-(4,5-dimethoxy-2-nitrophenyl)ethanamine (PubChem CID 3457793) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)ethanamine
PubChem CID3457793
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)ethanamine
SMILESCOc1cc(CCN)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C10H14N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3-4,11H2,1-2H3
InChIKeyXRCCQNXLMRHYBK-UHFFFAOYSA-N
XLogP1.11
TPSA87.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.11
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

CID 139040
CID 139040
CID 222992
CID 222992
CID 266585
CID 266585
CID 735967
CID 735967
CID 66097
CID 66097
CID 2754046
CID 2754046
CID 1377125
CID 1377125
CID 43087
CID 43087
CID 735832
CID 735832
CID 1511288
CID 1511288
CID 3016812
CID 3016812
CID 3084878
CID 3084878

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine (CID 3457793) is 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine is COc1cc(CCN)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine?
The InChIKey is XRCCQNXLMRHYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-15-9-5-7(3-4-11)8(12(13)14)6-10(9)16-2/h5-6H,3-4,11H2,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine?
2-(4,5-dimethoxy-2-nitrophenyl)ethanamine has a molecular weight of 226.23 g/mol, XLogP of 1.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)ethanamine is sourced from PubChem (CID 3457793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).