N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine

C14H17Cl2N3O — CID 63047197

IUPACN-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H17Cl2N3O/c1-2-6-17-7-5-13-18-19-14(20-13)9-10-3-4-11(15)12(16)8-10/h3-4,8,17H,2,5-7,9H2,1H3
InChIKeyOBTFVYYAHYLGPD-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.51
Rot. Bonds7

About N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine

N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (PubChem CID 63047197) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
PubChem CID63047197
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC NameN-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
SMILESCCCNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1
InChIInChI=1S/C14H17Cl2N3O/c1-2-6-17-7-5-13-18-19-14(20-13)9-10-3-4-11(15)12(16)8-10/h3-4,8,17H,2,5-7,9H2,1H3
InChIKeyOBTFVYYAHYLGPD-UHFFFAOYSA-N
XLogP3.51
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.51
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

2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 63047021
2-(3-chloropropyl)-5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazole
CID 63044922
N-[[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62505322
N-[2-[5-[(2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044253
N-[2-[5-(4-ethylphenyl)-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine
CID 55044206
2-[5-[(3-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 55083746
N-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]propan-1-amine
CID 62162393
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]propan-1-amine
CID 55039594
N-[[5-[(3-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62139413
N-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138306
5-[(3,4-dichlorophenyl)methyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 101347553
N-[[5-[(2-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 55039546

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine (CID 63047197) is N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is CCCNCCc1nnc(Cc2ccc(Cl)c(Cl)c2)o1.
What is the InChIKey of N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
The InChIKey is OBTFVYYAHYLGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-2-6-17-7-5-13-18-19-14(20-13)9-10-3-4-11(15)12(16)8-10/h3-4,8,17H,2,5-7,9H2,1H3.
What are the key properties of N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine?
N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine has a molecular weight of 314.22 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(3,4-dichlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]ethyl]propan-1-amine is sourced from PubChem (CID 63047197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).