N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine

C16H24N2O3 — CID 114825861

IUPACN-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1
InChIInChI=1S/C16H24N2O3/c1-3-8-17-16(14-9-12(2)21-11-14)10-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,16-17H,3,8-11H2,1-2H3
InChIKeyRPULJMIPUQBWET-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.93
Rot. Bonds7

About N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine

N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine (PubChem CID 114825861) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine
PubChem CID114825861
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC NameN-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1
InChIInChI=1S/C16H24N2O3/c1-3-8-17-16(14-9-12(2)21-11-14)10-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,16-17H,3,8-11H2,1-2H3
InChIKeyRPULJMIPUQBWET-UHFFFAOYSA-N
XLogP2.93
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.93
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-ethyl-1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethanamine
CID 114825860
N-[2-(4-methoxyphenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 114825858
N-[1-(5-methyloxolan-3-yl)-2-pyridin-4-ylethyl]propan-1-amine
CID 114825972
N-[1-(5-methyloxolan-3-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 114825893
N-[2-(2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 114825874
N-[2-(5-chloro-2-fluorophenyl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 103052831
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
N-[1-cyclopropyl-2-(2-methyl-4-nitrophenyl)ethyl]propan-1-amine
CID 63355424
N-[2-(1-butan-2-ylpyrazol-3-yl)-1-(5-methyloxolan-3-yl)ethyl]propan-1-amine
CID 104989907
1-(5-methyloxolan-3-yl)-N-propylpent-4-yn-1-amine
CID 115859664
1-(2,2-dimethylcyclopropyl)-N-ethyl-2-(4-nitrophenyl)ethanamine
CID 107001864
N-[1-[1-[(4-nitrophenyl)methyl]cyclopropyl]ethyl]propan-1-amine
CID 106797934

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine (CID 114825861) is N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine is CCCNC(Cc1ccc([N+](=O)[O-])cc1)C1COC(C)C1.
What is the InChIKey of N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine?
The InChIKey is RPULJMIPUQBWET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-3-8-17-16(14-9-12(2)21-11-14)10-13-4-6-15(7-5-13)18(19)20/h4-7,12,14,16-17H,3,8-11H2,1-2H3.
What are the key properties of N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine?
N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine has a molecular weight of 292.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methyloxolan-3-yl)-2-(4-nitrophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 114825861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).