1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine

C11H16N2O3 — CID 3933377

IUPAC1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
SMILESCCOc1c(C(C)N)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-4-16-11-9(8(3)12)5-7(2)6-10(11)13(14)15/h5-6,8H,4,12H2,1-3H3
InChIKeyNAPWXBCQIVXCFK-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.32
Rot. Bonds4

About 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine

1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine (PubChem CID 3933377) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound Name1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
PubChem CID3933377
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine
SMILESCCOc1c(C(C)N)cc(C)cc1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-4-16-11-9(8(3)12)5-7(2)6-10(11)13(14)15/h5-6,8H,4,12H2,1-3H3
InChIKeyNAPWXBCQIVXCFK-UHFFFAOYSA-N
XLogP2.32
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]ethanamine
CID 4558718
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanone
CID 96828054
(1S)-1-[2-(2,4-dimethyl-6-nitrophenoxy)phenyl]ethanamine
CID 63370124
2-(2,2-diethoxyethoxy)-1,5-dimethyl-3-nitrobenzene
CID 63628413
ethyl 4-(1-aminoethyl)-3-nitrobenzoate
CID 10561893
2,3-diethoxy-4,6-dinitrophenol
CID 156633172
ethyl 2-[4-bromo-2-[(1R)-1-hydroxyethyl]-6-nitrophenoxy]acetate
CID 104890822
2-ethoxy-4,6-dinitrobenzene-1,3-diol
CID 139703790
2-ethoxy-1,5-difluoro-3-nitrobenzene
CID 121228440
2-[(1S,2R)-1-amino-2-hydroxypropyl]-4-methyl-6-nitrophenol
CID 131360385
ethyl 4-(2-amino-5-methyl-3-nitrophenyl)-3,4-dihydroxybutanoate
CID 171898019
1-[4-(2-ethoxy-5-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]-N-methylmethanamine
CID 3945437

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine (CID 3933377) is 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine is CCOc1c(C(C)N)cc(C)cc1[N+](=O)[O-].
What is the InChIKey of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine?
The InChIKey is NAPWXBCQIVXCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-4-16-11-9(8(3)12)5-7(2)6-10(11)13(14)15/h5-6,8H,4,12H2,1-3H3.
What are the key properties of 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine?
1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine has a molecular weight of 224.26 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxy-5-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 3933377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).