N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine

C12H15ClN2O — CID 176565933

IUPACN-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
SMILES[H]/N=C(\C)c1c(Cl)cc(C)cc1NC1COC1
InChIInChI=1S/C12H15ClN2O/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9/h3-4,9,14-15H,5-6H2,1-2H3/b14-8+
InChIKeyPNLYTGZIIXUOSU-RIYZIHGNSA-N
MW238.72 g/mol
LogP2.85
Rot. Bonds3

About N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine

N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine (PubChem CID 176565933) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine.

Molecular Properties

Compound NameN-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
PubChem CID176565933
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC NameN-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine
SMILES[H]/N=C(\C)c1c(Cl)cc(C)cc1NC1COC1
InChIInChI=1S/C12H15ClN2O/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9/h3-4,9,14-15H,5-6H2,1-2H3/b14-8+
InChIKeyPNLYTGZIIXUOSU-RIYZIHGNSA-N
XLogP2.85
TPSA45.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-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

ethane;N-(2-ethanimidoyl-3-fluoro-5-methylphenyl)oxetan-3-amine
CID 176566077
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)propanamide
CID 176566314
3-chloro-2-ethanimidoyl-5-methylbenzenethiol
CID 176565894
3-chloro-2-ethanimidoyl-5-methylbenzenethiol;ethane
CID 176565893
2-chloro-5-methyl-N-(oxetan-3-yl)pyridin-4-amine;ethane
CID 153404830
N-(3-amino-2-ethanimidoyl-5-methylphenyl)acetamide
CID 176566184
2-methoxy-5-methyl-N-(oxetan-3-yl)pyridin-3-amine
CID 130690143
N-(2-chloro-5-methoxyphenyl)oxetan-3-amine
CID 63622923
N-(5-chloro-2-fluorophenyl)oxetan-3-amine
CID 63624205
N-(2,6-dibromo-4-methylphenyl)oxetan-3-amine
CID 63623093
N-(2-fluoro-4-methylphenyl)oxetan-3-amine
CID 63622533
ethane;2-ethanimidoyl-N-ethyl-3-fluoro-5-methylaniline
CID 176566452

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine?
The IUPAC name of N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine (CID 176565933) is N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine.
What is the SMILES notation for N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine?
The canonical SMILES for N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine is [H]/N=C(\C)c1c(Cl)cc(C)cc1NC1COC1.
What is the InChIKey of N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine?
The InChIKey is PNLYTGZIIXUOSU-RIYZIHGNSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-7-3-10(13)12(8(2)14)11(4-7)15-9-5-16-6-9/h3-4,9,14-15H,5-6H2,1-2H3/b14-8+.
What are the key properties of N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine?
N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine has a molecular weight of 238.72 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-ethanimidoyl-5-methylphenyl)oxetan-3-amine is sourced from PubChem (CID 176565933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).