1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine

C11H15N3O3 — CID 81154887

IUPAC1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
SMILESCOc1cc(CN2CC(N)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3/c1-17-11-3-8(2-10(4-11)14(15)16)5-13-6-9(12)7-13/h2-4,9H,5-7,12H2,1H3
InChIKeyJTZNCUAHHROCPP-UHFFFAOYSA-N
MW237.26 g/mol
LogP0.75
Rot. Bonds4

About 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine

1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine (PubChem CID 81154887) has the molecular formula C11H15N3O3 and a molecular weight of 237.26 g/mol. Its IUPAC name is 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine.

Molecular Properties

Compound Name1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
PubChem CID81154887
Molecular FormulaC11H15N3O3
Molecular Weight237.26 g/mol
Exact Mass237.11
IUPAC Name1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine
SMILESCOc1cc(CN2CC(N)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H15N3O3/c1-17-11-3-8(2-10(4-11)14(15)16)5-13-6-9(12)7-13/h2-4,9H,5-7,12H2,1H3
InChIKeyJTZNCUAHHROCPP-UHFFFAOYSA-N
XLogP0.75
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-1-[(3-methoxy-5-nitrophenyl)methyl]pyrrolidin-3-ol
CID 81166124
(3S)-1-[(3-methoxy-5-nitrophenyl)methyl]-3-methylpiperazine
CID 104977178
1-[4-[(3-methoxy-5-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 115315508
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
1-[(3-methoxy-5-nitrophenyl)methyl]-2,5-dimethylpiperazine
CID 81154820
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227
1-ethyl-3-[(3-methoxy-5-nitrophenyl)methyl]imidazol-2-one
CID 116624396
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
[4-[(3-methoxy-5-nitrophenyl)methyl]-5-methylmorpholin-2-yl]methanol
CID 81208170
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine?
The IUPAC name of 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine (CID 81154887) is 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine.
What is the SMILES notation for 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine?
The canonical SMILES for 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine is COc1cc(CN2CC(N)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine?
The InChIKey is JTZNCUAHHROCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3/c1-17-11-3-8(2-10(4-11)14(15)16)5-13-6-9(12)7-13/h2-4,9H,5-7,12H2,1H3.
What are the key properties of 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine?
1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine has a molecular weight of 237.26 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-5-nitrophenyl)methyl]azetidin-3-amine is sourced from PubChem (CID 81154887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).