N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine

C13H18N2O3 — CID 112649718

IUPACN-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
SMILESCNCC1CC(Oc2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N2O3/c1-9-3-11(15(16)17)7-12(4-9)18-13-5-10(6-13)8-14-2/h3-4,7,10,13-14H,5-6,8H2,1-2H3
InChIKeyAKFLYVJCYQXOMG-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.28
Rot. Bonds5

About N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine

N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine (PubChem CID 112649718) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
PubChem CID112649718
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC NameN-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
SMILESCNCC1CC(Oc2cc(C)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C13H18N2O3/c1-9-3-11(15(16)17)7-12(4-9)18-13-5-10(6-13)8-14-2/h3-4,7,10,13-14H,5-6,8H2,1-2H3
InChIKeyAKFLYVJCYQXOMG-UHFFFAOYSA-N
XLogP2.28
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.28
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'}

Analyze N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine?
The IUPAC name of N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine (CID 112649718) is N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine?
The canonical SMILES for N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine is CNCC1CC(Oc2cc(C)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine?
The InChIKey is AKFLYVJCYQXOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-9-3-11(15(16)17)7-12(4-9)18-13-5-10(6-13)8-14-2/h3-4,7,10,13-14H,5-6,8H2,1-2H3.
What are the key properties of N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine?
N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine has a molecular weight of 250.30 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine is sourced from PubChem (CID 112649718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).