N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine

C13H17ClN4O3 — CID 106966463

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCNC(C)c1nnc(Nc2cc(OC)c(Cl)cc2OC)o1
InChIInChI=1S/C13H17ClN4O3/c1-7(15-2)12-17-18-13(21-12)16-9-6-10(19-3)8(14)5-11(9)20-4/h5-7,15H,1-4H3,(H,16,18)
InChIKeyKQKBFILLYKLQEU-UHFFFAOYSA-N
MW312.76 g/mol
LogP2.76
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine

N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine (PubChem CID 106966463) has the molecular formula C13H17ClN4O3 and a molecular weight of 312.76 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
PubChem CID106966463
Molecular FormulaC13H17ClN4O3
Molecular Weight312.76 g/mol
Exact Mass312.10
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
SMILESCNC(C)c1nnc(Nc2cc(OC)c(Cl)cc2OC)o1
InChIInChI=1S/C13H17ClN4O3/c1-7(15-2)12-17-18-13(21-12)16-9-6-10(19-3)8(14)5-11(9)20-4/h5-7,15H,1-4H3,(H,16,18)
InChIKeyKQKBFILLYKLQEU-UHFFFAOYSA-N
XLogP2.76
TPSA81.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106958974
N-(2-chloro-5-fluorophenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 107532092
N-(2,5-difluoro-4-methylphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106967362
N-(3-bromo-5-methoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106963987
N-(4-chloro-2-methoxy-5-methylphenyl)-5-[(propan-2-ylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106966366
5-[1-(methylamino)ethyl]-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106966724
N-(2,6-dibromo-4-methylphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966965
6-chloro-N-(4-chloro-2,5-dimethoxyphenyl)pyridazin-3-amine
CID 43329630
1-[1-(4-chloro-2,5-dimethoxyphenyl)tetrazol-5-yl]-N-methylethanamine
CID 103084830
6-N-(4-chloro-2,5-dimethoxyphenyl)-4-N-propan-2-ylpyrimidine-4,6-diamine
CID 112854664
4-chloro-2,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43192175
N-(2,4-dichlorophenyl)-5-[1-(ethylamino)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966444

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine (CID 106966463) is N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine is CNC(C)c1nnc(Nc2cc(OC)c(Cl)cc2OC)o1.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is KQKBFILLYKLQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O3/c1-7(15-2)12-17-18-13(21-12)16-9-6-10(19-3)8(14)5-11(9)20-4/h5-7,15H,1-4H3,(H,16,18).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine?
N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 312.76 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-5-[1-(methylamino)ethyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106966463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).