N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine

C13H19N3O2 — CID 66213724

IUPACN-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine
SMILESCCCN(c1ccc(C)c([N+](=O)[O-])c1)C1CNC1
InChIInChI=1S/C13H19N3O2/c1-3-6-15(12-8-14-9-12)11-5-4-10(2)13(7-11)16(17)18/h4-5,7,12,14H,3,6,8-9H2,1-2H3
InChIKeyHIDVBOZEDLVOQV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.09
Rot. Bonds5

About N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine

N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine (PubChem CID 66213724) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine.

Molecular Properties

Compound NameN-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine
PubChem CID66213724
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine
SMILESCCCN(c1ccc(C)c([N+](=O)[O-])c1)C1CNC1
InChIInChI=1S/C13H19N3O2/c1-3-6-15(12-8-14-9-12)11-5-4-10(2)13(7-11)16(17)18/h4-5,7,12,14H,3,6,8-9H2,1-2H3
InChIKeyHIDVBOZEDLVOQV-UHFFFAOYSA-N
XLogP2.09
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine?
The IUPAC name of N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine (CID 66213724) is N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine.
What is the SMILES notation for N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine?
The canonical SMILES for N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine is CCCN(c1ccc(C)c([N+](=O)[O-])c1)C1CNC1.
What is the InChIKey of N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine?
The InChIKey is HIDVBOZEDLVOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-6-15(12-8-14-9-12)11-5-4-10(2)13(7-11)16(17)18/h4-5,7,12,14H,3,6,8-9H2,1-2H3.
What are the key properties of N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine?
N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine has a molecular weight of 249.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-nitrophenyl)-N-propylazetidin-3-amine is sourced from PubChem (CID 66213724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).