4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline

C13H17N3O2 — CID 162531108

IUPAC4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(N2CCC2)ccc1NC1CCC1
InChIInChI=1S/C13H17N3O2/c17-16(18)13-9-11(15-7-2-8-15)5-6-12(13)14-10-3-1-4-10/h5-6,9-10,14H,1-4,7-8H2
InChIKeyKRLZIMAWEHFBGE-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.77
Rot. Bonds4

About 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline

4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline (PubChem CID 162531108) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline.

Molecular Properties

Compound Name4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
PubChem CID162531108
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline
SMILESO=[N+]([O-])c1cc(N2CCC2)ccc1NC1CCC1
InChIInChI=1S/C13H17N3O2/c17-16(18)13-9-11(15-7-2-8-15)5-6-12(13)14-10-3-1-4-10/h5-6,9-10,14H,1-4,7-8H2
InChIKeyKRLZIMAWEHFBGE-UHFFFAOYSA-N
XLogP2.77
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.77
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'}

Analyze 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline 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

N-cyclohexyl-4-(2,5-dimethylpyrrol-1-yl)-2-nitroaniline
CID 2894670
N-cyclobutyl-4-iodo-2-nitroaniline
CID 63713876
(1R,2S,6S,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365257
(1R,2R,6R,7R)-4-[4-(cyclohexylamino)-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124775257
4-(azetidin-1-yl)-1-N-cyclobutyl-2-N-methylbenzene-1,2-diamine
CID 166909676
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclopropyl-2-nitro-5-piperazin-4-ium-1-ylaniline
CID 7123175
1-N,3-N-bis(2,4-dinitrophenyl)cyclohexane-1,3-diamine
CID 155539944
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
1-[4-[3-(cyclopropylamino)-4-nitrophenyl]piperazin-1-yl]ethanone
CID 2890856
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone
CID 52724340
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347

Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline?
The IUPAC name of 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline (CID 162531108) is 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline.
What is the SMILES notation for 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline?
The canonical SMILES for 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline is O=[N+]([O-])c1cc(N2CCC2)ccc1NC1CCC1.
What is the InChIKey of 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline?
The InChIKey is KRLZIMAWEHFBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-16(18)13-9-11(15-7-2-8-15)5-6-12(13)14-10-3-1-4-10/h5-6,9-10,14H,1-4,7-8H2.
What are the key properties of 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline?
4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline has a molecular weight of 247.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-1-yl)-N-cyclobutyl-2-nitroaniline is sourced from PubChem (CID 162531108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).