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

C13H16Cl2N4O — CID 120750954

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine
SMILESCC(c1ccc(Cl)cc1Cl)N(C)Cc1noc(CN)n1
InChIInChI=1S/C13H16Cl2N4O/c1-8(10-4-3-9(14)5-11(10)15)19(2)7-12-17-13(6-16)20-18-12/h3-5,8H,6-7,16H2,1-2H3
InChIKeyKGACQJDIWQMEOB-UHFFFAOYSA-N
MW315.20 g/mol
LogP3.03
Rot. Bonds5

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

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine (PubChem CID 120750954) has the molecular formula C13H16Cl2N4O and a molecular weight of 315.20 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine
PubChem CID120750954
Molecular FormulaC13H16Cl2N4O
Molecular Weight315.20 g/mol
Exact Mass314.07
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine
SMILESCC(c1ccc(Cl)cc1Cl)N(C)Cc1noc(CN)n1
InChIInChI=1S/C13H16Cl2N4O/c1-8(10-4-3-9(14)5-11(10)15)19(2)7-12-17-13(6-16)20-18-12/h3-5,8H,6-7,16H2,1-2H3
InChIKeyKGACQJDIWQMEOB-UHFFFAOYSA-N
XLogP3.03
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methylethanamine;hydrochloride
CID 120750945
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
CID 120750955
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2-chlorophenyl)-N,2-dimethylpropan-1-amine;hydrochloride
CID 120751954
[3-[[(5-chloro-2-methoxyphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750716
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(1,3-benzothiazol-2-yl)-N-methylethanamine;dihydrochloride
CID 120752558
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(4-chlorophenyl)-N-methyl-1-pyrazin-2-ylmethanamine
CID 120753056
(1R)-1-(2,4-dichlorophenyl)-N-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 95934999
[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 23008067
4-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 82688930
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 120751211
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N'-[(3,4-dichlorophenyl)methyl]-N,N-diethylethane-1,2-diamine;dihydrochloride
CID 120752745

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine (CID 120750954) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine is CC(c1ccc(Cl)cc1Cl)N(C)Cc1noc(CN)n1.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine?
The InChIKey is KGACQJDIWQMEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N4O/c1-8(10-4-3-9(14)5-11(10)15)19(2)7-12-17-13(6-16)20-18-12/h3-5,8H,6-7,16H2,1-2H3.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine has a molecular weight of 315.20 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-1-(2,4-dichlorophenyl)-N-methylethanamine is sourced from PubChem (CID 120750954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).