3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine

C11H14N2O3 — CID 112649717

IUPAC3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
SMILESCc1cc(OC2CC(N)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-7-2-9(13(14)15)6-10(3-7)16-11-4-8(12)5-11/h2-3,6,8,11H,4-5,12H2,1H3
InChIKeyAJBPKHOQBWUOCJ-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.77
Rot. Bonds3

About 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine

3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine (PubChem CID 112649717) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
PubChem CID112649717
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine
SMILESCc1cc(OC2CC(N)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14N2O3/c1-7-2-9(13(14)15)6-10(3-7)16-11-4-8(12)5-11/h2-3,6,8,11H,4-5,12H2,1H3
InChIKeyAJBPKHOQBWUOCJ-UHFFFAOYSA-N
XLogP1.77
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.77
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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Related Compounds

N-methyl-1-[3-(3-methyl-5-nitrophenoxy)cyclobutyl]methanamine
CID 112649718
2-(3-methyl-5-nitrophenoxy)cyclopentan-1-amine
CID 113395415
3-(3-methyl-5-nitrophenoxy)pyrrolidine
CID 112649692
3-(3-methyl-5-nitrophenoxy)piperidine
CID 112649701
3-(3-fluoro-5-nitrophenoxy)cyclopentan-1-amine
CID 79465301
3-(2,6-dibromo-4-nitrophenoxy)cyclobutan-1-amine
CID 66349811
[3-(3-nitro-5-propan-2-yloxyphenoxy)cyclobutyl]methanamine
CID 80742979
N-(3-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
1-[3-(3-ethoxy-5-nitrophenoxy)cyclobutyl]-N-methylmethanamine
CID 80743587
(3-methyl-5-nitrophenyl) methanesulfonate
CID 151073917
3-nitro-5-(oxetan-3-yloxy)aniline
CID 102608859
[2-[(3-methyl-5-nitrophenoxy)methyl]cyclohexyl]methanamine
CID 115981677

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine?
The IUPAC name of 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine (CID 112649717) is 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine.
What is the SMILES notation for 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine?
The canonical SMILES for 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine is Cc1cc(OC2CC(N)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine?
The InChIKey is AJBPKHOQBWUOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-7-2-9(13(14)15)6-10(3-7)16-11-4-8(12)5-11/h2-3,6,8,11H,4-5,12H2,1H3.
What are the key properties of 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine?
3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine has a molecular weight of 222.24 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-nitrophenoxy)cyclobutan-1-amine is sourced from PubChem (CID 112649717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).