N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine

C13H15Cl2N3O — CID 110456522

IUPACN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
SMILESClCCCc1nnc(NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18)
InChIKeyOTWIUONSIKNRJK-UHFFFAOYSA-N
MW300.19 g/mol
LogP3.55
Rot. Bonds7

About N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine

N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine (PubChem CID 110456522) has the molecular formula C13H15Cl2N3O and a molecular weight of 300.19 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
PubChem CID110456522
Molecular FormulaC13H15Cl2N3O
Molecular Weight300.19 g/mol
Exact Mass299.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine
SMILESClCCCc1nnc(NCCc2ccc(Cl)cc2)o1
InChIInChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18)
InChIKeyOTWIUONSIKNRJK-UHFFFAOYSA-N
XLogP3.55
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.19
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-5-(2-phenoxyethyl)-1,3,4-oxadiazol-2-amine
CID 110456533
4-[2-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]ethyl]phenol
CID 106956869
N-[2-(4-chlorophenyl)ethyl]-5-[(2-methylpropylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106970408
5-(2-chloroethyl)-N-[2-(3,5-difluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106957536
5-(2-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052181
methyl 4-[[[5-(3-chloropropyl)-1,3,4-oxadiazol-2-yl]amino]methyl]benzoate
CID 110456607
5-(2-chloroethyl)-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106413122
5-[(tert-butylamino)methyl]-N-[2-(4-fluorophenyl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106966361
2-(3-chloropropyl)-5-[2-(4-methylphenyl)ethyl]-1,3,4-oxadiazole
CID 62505329
5-(2-chloroethyl)-N-propyl-1,3,4-oxadiazol-2-amine
CID 106956296
N-[2-(4-methoxyphenyl)ethyl]-5-(methylaminomethyl)-1,3,4-oxadiazol-2-amine
CID 106966531
2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
CID 63044922

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine (CID 110456522) is N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine is ClCCCc1nnc(NCCc2ccc(Cl)cc2)o1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is OTWIUONSIKNRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O/c14-8-1-2-12-17-18-13(19-12)16-9-7-10-3-5-11(15)6-4-10/h3-6H,1-2,7-9H2,(H,16,18).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine?
N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 300.19 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-5-(3-chloropropyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 110456522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).