5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

C13H17ClN4O — CID 99842307

IUPAC5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCc1ccc(CNCc2nc(N(C)C)no2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-9-4-5-10(6-11(9)14)7-15-8-12-16-13(17-19-12)18(2)3/h4-6,15H,7-8H2,1-3H3
InChIKeyQKLPCHMDVHMDNV-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.39
Rot. Bonds5

About 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine

5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (PubChem CID 99842307) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound Name5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
PubChem CID99842307
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC Name5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
SMILESCc1ccc(CNCc2nc(N(C)C)no2)cc1Cl
InChIInChI=1S/C13H17ClN4O/c1-9-4-5-10(6-11(9)14)7-15-8-12-16-13(17-19-12)18(2)3/h4-6,15H,7-8H2,1-3H3
InChIKeyQKLPCHMDVHMDNV-UHFFFAOYSA-N
XLogP2.39
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-4-methylphenyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]methanamine
CID 114078694
N-[(3-chloro-4-methylphenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 106833818
N-[(3-chloro-4-methylphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 106816117
5-[[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 122134144
1-(4-bromophenyl)-N-[(3-chloro-4-methylphenyl)methyl]methanamine
CID 106816098
N-[(3-chloro-4-methylphenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 106816930
1-(3-chloro-4-methylphenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 106816664
5-[(2,6-dichlorophenyl)methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 139617834
N-[(3-chloro-4-methylphenyl)methyl]prop-2-yn-1-amine
CID 106815995
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
N-[(3-chloro-4-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 106816801
4-[[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]methyl]benzene-1,2-diol
CID 54903566

Frequently Asked Questions

What is the IUPAC name of 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The IUPAC name of 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine (CID 99842307) is 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The canonical SMILES for 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is Cc1ccc(CNCc2nc(N(C)C)no2)cc1Cl.
What is the InChIKey of 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
The InChIKey is QKLPCHMDVHMDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-9-4-5-10(6-11(9)14)7-15-8-12-16-13(17-19-12)18(2)3/h4-6,15H,7-8H2,1-3H3.
What are the key properties of 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine?
5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine has a molecular weight of 280.76 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3-chloro-4-methylphenyl)methylamino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 99842307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).