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

C14H18ClN3O — CID 106956627

IUPACN-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCc1ccc(Nc2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C14H18ClN3O/c1-3-4-5-11-6-8-12(9-7-11)16-14-18-17-13(19-14)10(2)15/h6-10H,3-5H2,1-2H3,(H,16,18)
InChIKeyQYUAHHRUNWZMRL-UHFFFAOYSA-N
MW279.77 g/mol
LogP4.46
Rot. Bonds6

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

N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956627) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound NameN-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956627
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC NameN-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
SMILESCCCCc1ccc(Nc2nnc(C(C)Cl)o2)cc1
InChIInChI=1S/C14H18ClN3O/c1-3-4-5-11-6-8-12(9-7-11)16-14-18-17-13(19-14)10(2)15/h6-10H,3-5H2,1-2H3,(H,16,18)
InChIKeyQYUAHHRUNWZMRL-UHFFFAOYSA-N
XLogP4.46
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 54.46
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

5-(1-chloroethyl)-N-(4-propan-2-ylphenyl)-1,3,4-oxadiazol-2-amine
CID 106959040
5-(1-chloroethyl)-N-(4-phenylphenyl)-1,3,4-oxadiazol-2-amine
CID 106957474
5-(2-aminoethyl)-N-(4-butylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968856
2-[4-[[5-(1-aminoethyl)-1,3,4-oxadiazol-2-yl]amino]phenyl]ethanol
CID 106969771
5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956629
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
5-(4-butylphenyl)-2-(1-chloroethyl)-1,3-oxazole
CID 102537710
5-(1-chloroethyl)-N-(2-pyridin-4-ylethyl)-1,3,4-oxadiazol-2-amine
CID 106956807
N-[4-bromo-3-(trifluoromethyl)phenyl]-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106957945
4-butyl-N-[4-[4-[4-(4-butylanilino)phenyl]phenyl]phenyl]aniline
CID 69347655
N-(4-butylphenyl)-5-chloro-1,3-benzoxazol-2-amine
CID 2108047
5-(2-aminoethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968865

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine (CID 106956627) is N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is CCCCc1ccc(Nc2nnc(C(C)Cl)o2)cc1.
What is the InChIKey of N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is QYUAHHRUNWZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-4-5-11-6-8-12(9-7-11)16-14-18-17-13(19-14)10(2)15/h6-10H,3-5H2,1-2H3,(H,16,18).
What are the key properties of N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine?
N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 279.77 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).