3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine

C21H26N2O3 — CID 29821

IUPAC3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine
SMILESCCCC1(c2cccc(OC)c2)CN(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H26N2O3/c1-3-12-21(18-5-4-6-20(14-18)26-2)15-22(16-21)13-11-17-7-9-19(10-8-17)23(24)25/h4-10,14H,3,11-13,15-16H2,1-2H3
InChIKeyBUEIYNKOUWLAIH-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.20
Rot. Bonds8

About 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine

3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine (PubChem CID 29821) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine
PubChem CID29821
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine
SMILESCCCC1(c2cccc(OC)c2)CN(CCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C21H26N2O3/c1-3-12-21(18-5-4-6-20(14-18)26-2)15-22(16-21)13-11-17-7-9-19(10-8-17)23(24)25/h4-10,14H,3,11-13,15-16H2,1-2H3
InChIKeyBUEIYNKOUWLAIH-UHFFFAOYSA-N
XLogP4.20
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.20
H-Bond Donors ≤ 50
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-methyl-4-(4-nitrophenoxy)-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 14645095
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(2-nitrophenyl)-2-propen-1-amine
CID 1376370
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-(4-nitro-benzyl)-propyl-amine
CID 9975434
1-[2-(4-Methoxyphenyl)ethyl]-4-[2-(4-nitrophenyl)ethyl]piperazine
CID 71454645
4-(2-Methoxyphenyl)-1-(3-nitrobenzyl)piperidine
CID 2802692
3-methoxy-N,N,4-trimethyl-5-[[methyl-[2-(4-nitrophenyl)ethyl]amino]methyl]aniline
CID 52941554
4-Methoxy-4'-nitrobiphenyl
CID 11128079
3-(3-Methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylpyrrolidine
CID 121562
Benzene, 1-((2-(4-nitrophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067149
1-[[3-[(4-Nitrophenyl)methoxy]phenyl]methyl]pyrrolidine
CID 45280869
(E)-N-(3,4-dihydro-2H-chromen-7-ylmethyl)-N-methyl-3-(4-nitrophenyl)prop-2-en-1-amine;hydrochloride
CID 137650962
1-[[3-[(4-Nitrophenyl)methoxy]phenyl]methyl]piperidine
CID 45280877

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine?
The IUPAC name of 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine (CID 29821) is 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine.
What is the SMILES notation for 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine?
The canonical SMILES for 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine is CCCC1(c2cccc(OC)c2)CN(CCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine?
The InChIKey is BUEIYNKOUWLAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-12-21(18-5-4-6-20(14-18)26-2)15-22(16-21)13-11-17-7-9-19(10-8-17)23(24)25/h4-10,14H,3,11-13,15-16H2,1-2H3.
What are the key properties of 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine?
3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine has a molecular weight of 354.45 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-1-[2-(4-nitrophenyl)ethyl]-3-propylazetidine is sourced from PubChem (CID 29821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).