3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine

C13H17Cl2NO — CID 71648098

IUPAC3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3
InChIKeyHAHPPEMLUSEJPI-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.16
Rot. Bonds3

About 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine

3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 71648098) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound Name3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
PubChem CID71648098
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine
SMILESCNC1CCOCC1Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3
InChIKeyHAHPPEMLUSEJPI-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine 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 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine (CID 71648098) is 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine is CNC1CCOCC1Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is HAHPPEMLUSEJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-16-13-4-5-17-8-10(13)6-9-7-11(14)2-3-12(9)15/h2-3,7,10,13,16H,4-6,8H2,1H3.
What are the key properties of 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine?
3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 274.19 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 71648098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).