N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine

C15H22N2O3 — CID 114825860

IUPACN-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1
InChIInChI=1S/C15H22N2O3/c1-3-16-15(13-8-11(2)20-10-13)9-12-4-6-14(7-5-12)17(18)19/h4-7,11,13,15-16H,3,8-10H2,1-2H3
InChIKeyBQCBKTMOZGRMTC-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.54
Rot. Bonds6

About N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine

N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine (PubChem CID 114825860) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine
PubChem CID114825860
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC NameN-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine
SMILESCCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1
InChIInChI=1S/C15H22N2O3/c1-3-16-15(13-8-11(2)20-10-13)9-12-4-6-14(7-5-12)17(18)19/h4-7,11,13,15-16H,3,8-10H2,1-2H3
InChIKeyBQCBKTMOZGRMTC-UHFFFAOYSA-N
XLogP2.54
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.54
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

N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine
CID 114825861
N-ethyl-2-(4-iodophenyl)-1-(5-methyloxolan-3-yl)ethanamine
CID 115864436
1-(2,2-dimethylcyclopropyl)-N-ethyl-2-(4-nitrophenyl)ethanamine
CID 107001864
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105015814
2-(2,6-dimethylphenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 105024778
N-ethyl-2-(furan-2-yl)-1-(5-methyloxolan-3-yl)ethanamine
CID 105029658
N-[1-(5-methyloxolan-3-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 114825972
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 106866403
(2R)-2-(ethylamino)-3-(4-nitrophenyl)propan-1-ol;propane
CID 160747845
N-[1-(5-methyloxolan-3-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114825893
2-(2,5-dimethylpyrazol-3-yl)-N-ethyl-1-(5-methyloxolan-3-yl)ethanamine
CID 104996471
1-cyclopropyl-N-ethyl-2-(3-methyl-4-nitrophenyl)ethanamine
CID 63354874

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine (CID 114825860) is N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine is CCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1.
What is the InChIKey of N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine?
The InChIKey is BQCBKTMOZGRMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-16-15(13-8-11(2)20-10-13)9-12-4-6-14(7-5-12)17(18)19/h4-7,11,13,15-16H,3,8-10H2,1-2H3.
What are the key properties of N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine?
N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine has a molecular weight of 278.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 114825860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).