N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine

C12H17N3O2 — CID 66182840

IUPACN-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
SMILESCCN(c1ccc([N+](=O)[O-])c(C)c1)C1CNC1
InChIInChI=1S/C12H17N3O2/c1-3-14(11-7-13-8-11)10-4-5-12(15(16)17)9(2)6-10/h4-6,11,13H,3,7-8H2,1-2H3
InChIKeyUPEXTLBRXZFVMT-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.70
Rot. Bonds4

About N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine

N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine (PubChem CID 66182840) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine.

Molecular Properties

Compound NameN-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
PubChem CID66182840
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC NameN-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
SMILESCCN(c1ccc([N+](=O)[O-])c(C)c1)C1CNC1
InChIInChI=1S/C12H17N3O2/c1-3-14(11-7-13-8-11)10-4-5-12(15(16)17)9(2)6-10/h4-6,11,13H,3,7-8H2,1-2H3
InChIKeyUPEXTLBRXZFVMT-UHFFFAOYSA-N
XLogP1.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.70
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-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine?
The IUPAC name of N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine (CID 66182840) is N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine.
What is the SMILES notation for N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine?
The canonical SMILES for N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine is CCN(c1ccc([N+](=O)[O-])c(C)c1)C1CNC1.
What is the InChIKey of N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine?
The InChIKey is UPEXTLBRXZFVMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-3-14(11-7-13-8-11)10-4-5-12(15(16)17)9(2)6-10/h4-6,11,13H,3,7-8H2,1-2H3.
What are the key properties of N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine?
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine has a molecular weight of 235.29 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine is sourced from PubChem (CID 66182840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).