N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine

C12H18N2O3 — CID 29015276

IUPACN-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
SMILESCCNCCCOc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-13-7-4-8-17-11-5-6-12(14(15)16)10(2)9-11/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOKNUXZYNSSRUFL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.28
Rot. Bonds7

About N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine

N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine (PubChem CID 29015276) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
PubChem CID29015276
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC NameN-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine
SMILESCCNCCCOc1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C12H18N2O3/c1-3-13-7-4-8-17-11-5-6-12(14(15)16)10(2)9-11/h5-6,9,13H,3-4,7-8H2,1-2H3
InChIKeyOKNUXZYNSSRUFL-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.28
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-[2-(3-methyl-4-nitrophenoxy)ethyl]butan-2-amine;oxalic acid
CID 2936120
2-methyl-1-nitro-4-(2-phenylethoxy)benzene
CID 15295878
ethane;1-[3-(3-methyl-4-nitrophenoxy)propyl]pyrrolidine
CID 142047773
3-methyl-4-nitro-N-(3-phenoxypropyl)aniline
CID 60969199
1-[4-(3-methyl-4-nitrophenoxy)butyl]pyrrolidine
CID 2299903
2-(3-methyl-4-nitrophenoxy)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 31880593
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
N-ethyl-2-(3-methyl-5-nitrophenoxy)ethanamine
CID 112649693
1-[2-(3-methyl-4-nitrophenoxy)ethyl]pyrrolidin-1-ium
CID 7381403
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
N-tert-butyl-2-(3-methyl-4-nitrophenoxy)acetamide
CID 1406792

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine?
The IUPAC name of N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine (CID 29015276) is N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine.
What is the SMILES notation for N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine?
The canonical SMILES for N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine is CCNCCCOc1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine?
The InChIKey is OKNUXZYNSSRUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-13-7-4-8-17-11-5-6-12(14(15)16)10(2)9-11/h5-6,9,13H,3-4,7-8H2,1-2H3.
What are the key properties of N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine?
N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine has a molecular weight of 238.29 g/mol, XLogP of 2.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(3-methyl-4-nitrophenoxy)propan-1-amine is sourced from PubChem (CID 29015276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).