N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

C12H13Cl2N3O — CID 103845009

IUPACN-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H13Cl2N3O/c1-8-16-12(18-17-8)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7H2,1H3
InChIKeyJXWKXSPXHJCZRY-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.02
Rot. Bonds5

About N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine

N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (PubChem CID 103845009) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
PubChem CID103845009
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC NameN-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
SMILESCc1noc(CCNCc2cc(Cl)ccc2Cl)n1
InChIInChI=1S/C12H13Cl2N3O/c1-8-16-12(18-17-8)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7H2,1H3
InChIKeyJXWKXSPXHJCZRY-UHFFFAOYSA-N
XLogP3.02
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648016
N-[[5-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]propan-1-amine
CID 60883701
4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]benzene-1,2,3-triol
CID 103953412
N-[(2,4-dichlorophenyl)methyl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)propanamide
CID 86931665
N-(5-chloro-2-methylphenyl)-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]acetamide
CID 106417038
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417172
N-[(2,5-dichlorophenyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 106395947
4-methoxy-2-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenol
CID 103922840
N-[(3,5-difluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103851591
[4-[[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]methyl]phenyl]methanol
CID 106416528
N-[(4-fluorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 103648024
1-[(2,4-dichlorophenyl)methyl]-2-methyl-3-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111197845

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The IUPAC name of N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine (CID 103845009) is N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine.
What is the SMILES notation for N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The canonical SMILES for N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is Cc1noc(CCNCc2cc(Cl)ccc2Cl)n1.
What is the InChIKey of N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
The InChIKey is JXWKXSPXHJCZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-8-16-12(18-17-8)4-5-15-7-9-6-10(13)2-3-11(9)14/h2-3,6,15H,4-5,7H2,1H3.
What are the key properties of N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine?
N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine has a molecular weight of 286.16 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dichlorophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine is sourced from PubChem (CID 103845009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).