N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine

C11H16N2O3 — CID 112649693

IUPACN-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
SMILESCCNCCOc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-3-12-4-5-16-11-7-9(2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyDSQZBYPYVSIJOX-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.89
Rot. Bonds6

About N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine

N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine (PubChem CID 112649693) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
PubChem CID112649693
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC NameN-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
SMILESCCNCCOc1cc(C)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-3-12-4-5-16-11-7-9(2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3
InChIKeyDSQZBYPYVSIJOX-UHFFFAOYSA-N
XLogP1.89
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-ethyl-2-(3-fluoro-5-nitrophenoxy)ethanamine
CID 62347822
3-(3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 28878857
N-[2-(3-methoxy-5-nitrophenoxy)ethyl]propan-1-amine
CID 80743291
N-[2-(3-nitro-5-propan-2-yloxyphenoxy)ethyl]propan-1-amine
CID 80743431
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
CID 29015276
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
2-(3-bromo-5-nitrophenoxy)-N-methylethanamine
CID 103588685
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
N-[2-(4-nitrophenoxy)ethyl]propan-1-amine;hydrochloride
CID 70552691
2-[2-[3-(3,5-dimethylphenoxy)propylamino]-4-nitroanilino]ethanol
CID 112799186
(3-methyl-5-nitrophenyl) methanesulfonate
CID 151073917
2-[3-nitro-5-(propylamino)phenoxy]ethanol
CID 80860789

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine?
The IUPAC name of N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine (CID 112649693) is N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine.
What is the SMILES notation for N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine?
The canonical SMILES for N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine is CCNCCOc1cc(C)cc([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine?
The InChIKey is DSQZBYPYVSIJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-3-12-4-5-16-11-7-9(2)6-10(8-11)13(14)15/h6-8,12H,3-5H2,1-2H3.
What are the key properties of N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine?
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine has a molecular weight of 224.26 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine is sourced from PubChem (CID 112649693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).