5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine

C9H16ClN3O — CID 106958884

IUPAC5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
SMILESCCCCCNc1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O/c1-3-4-5-6-11-9-13-12-8(14-9)7(2)10/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyYHBJWTDTHINEDV-UHFFFAOYSA-N
MW217.70 g/mol
LogP2.97
Rot. Bonds6

About 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine

5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine (PubChem CID 106958884) has the molecular formula C9H16ClN3O and a molecular weight of 217.70 g/mol. Its IUPAC name is 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
PubChem CID106958884
Molecular FormulaC9H16ClN3O
Molecular Weight217.70 g/mol
Exact Mass217.10
IUPAC Name5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
SMILESCCCCCNc1nnc(C(C)Cl)o1
InChIInChI=1S/C9H16ClN3O/c1-3-4-5-6-11-9-13-12-8(14-9)7(2)10/h7H,3-6H2,1-2H3,(H,11,13)
InChIKeyYHBJWTDTHINEDV-UHFFFAOYSA-N
XLogP2.97
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(1-aminoethyl)-N-pentyl-1,3,4-oxadiazol-2-amine
CID 106966116
5-(1-chloroethyl)-N-hexan-2-yl-1,3,4-oxadiazol-2-amine
CID 106957513
5-(1-chloroethyl)-N-(3-methyl-2-propan-2-ylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958769
5-(1-chloroethyl)-N-(3-imidazol-1-ylpropyl)-1,3,4-oxadiazol-2-amine
CID 106959120
5-(1-chloroethyl)-N-(3-methylsulfinylbutyl)-1,3,4-oxadiazol-2-amine
CID 106958501
5-(1-chloroethyl)-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106956807
N-tert-butyl-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956306
2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
CID 65448540
5-(1-chloroethyl)-N-(3-ethylpentan-3-yl)-1,3,4-oxadiazol-2-amine
CID 106957939
5-(1-chloroethyl)-N-[2-(5-chlorothiophen-2-yl)ethyl]-1,3,4-oxadiazol-2-amine
CID 106052182
N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956627

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine (CID 106958884) is 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine is CCCCCNc1nnc(C(C)Cl)o1.
What is the InChIKey of 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine?
The InChIKey is YHBJWTDTHINEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O/c1-3-4-5-6-11-9-13-12-8(14-9)7(2)10/h7H,3-6H2,1-2H3,(H,11,13).
What are the key properties of 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine?
5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine has a molecular weight of 217.70 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-N-pentyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106958884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).