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

C13H16ClN3O — CID 106833818

IUPACN-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1nc(CCNCc2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C13H16ClN3O/c1-9-3-4-11(7-12(9)14)8-15-6-5-13-16-10(2)18-17-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyOSQHWLHCOBZAAE-UHFFFAOYSA-N
MW265.74 g/mol
LogP2.67
Rot. Bonds5

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

N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine (PubChem CID 106833818) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
PubChem CID106833818
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC NameN-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
SMILESCc1nc(CCNCc2ccc(C)c(Cl)c2)no1
InChIInChI=1S/C13H16ClN3O/c1-9-3-4-11(7-12(9)14)8-15-6-5-13-16-10(2)18-17-13/h3-4,7,15H,5-6,8H2,1-2H3
InChIKeyOSQHWLHCOBZAAE-UHFFFAOYSA-N
XLogP2.67
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 52.67
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

1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078694
[4-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenyl]methanol
CID 114186023
N-[(3-chloro-4-methylphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 106816930
2-ethoxy-4-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]methyl]phenol
CID 106413823
5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 99842307
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 106415872
1-(4-ethylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 103721561
1-(3,4-dibromophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078698
N-[(3-chloro-4-methylphenyl)methyl]-2-pyridin-2-ylethanamine
CID 106816068
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(3-methylphenyl)ethanamine
CID 114015020
1-(3,5-dichlorophenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078716
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 104878939

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine?
The IUPAC name of N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine (CID 106833818) is N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine.
What is the SMILES notation for N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine?
The canonical SMILES for N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine is Cc1nc(CCNCc2ccc(C)c(Cl)c2)no1.
What is the InChIKey of N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine?
The InChIKey is OSQHWLHCOBZAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-9-3-4-11(7-12(9)14)8-15-6-5-13-16-10(2)18-17-13/h3-4,7,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine?
N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine has a molecular weight of 265.74 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine is sourced from PubChem (CID 106833818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).