5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine

C12H14ClN3O — CID 106956629

IUPAC5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCc1ccc(Nc2nnc(CCl)o2)cc1
InChIInChI=1S/C12H14ClN3O/c1-2-3-9-4-6-10(7-5-9)14-12-16-15-11(8-13)17-12/h4-7H,2-3,8H2,1H3,(H,14,16)
InChIKeyXJIWPROIKKDKMV-UHFFFAOYSA-N
MW251.72 g/mol
LogP3.50
Rot. Bonds5

About 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine

5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine (PubChem CID 106956629) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
PubChem CID106956629
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
SMILESCCCc1ccc(Nc2nnc(CCl)o2)cc1
InChIInChI=1S/C12H14ClN3O/c1-2-3-9-4-6-10(7-5-9)14-12-16-15-11(8-13)17-12/h4-7H,2-3,8H2,1H3,(H,14,16)
InChIKeyXJIWPROIKKDKMV-UHFFFAOYSA-N
XLogP3.50
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 53.50
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-(2-aminoethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968865
5-(2-aminoethyl)-N-(4-butylphenyl)-1,3,4-oxadiazol-2-amine
CID 106968856
N-(4-butylphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956627
5-(chloromethyl)-N-(3-ethoxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106957194
5-(chloromethyl)-N-(3,4,5-trifluorophenyl)-1,3,4-oxadiazol-2-amine
CID 106957569
5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106956528
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
CID 110456314
1-N-[5-(ethylaminomethyl)-1,3,4-oxadiazol-2-yl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 106969433
N-(4-ethylphenyl)-5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-amine
CID 106968230
2-[4-[[5-[(cyclopropylamino)methyl]-1,3,4-oxadiazol-2-yl]amino]phenyl]ethanol
CID 106969770
5-[[4-[2-[4-[(5-anilino-1,3,4-oxadiazol-2-yl)methoxy]phenyl]ethyl]phenoxy]methyl]-N-phenyl-1,3,4-oxadiazol-2-amine
CID 42624964

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine (CID 106956629) is 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine is CCCc1ccc(Nc2nnc(CCl)o2)cc1.
What is the InChIKey of 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine?
The InChIKey is XJIWPROIKKDKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-3-9-4-6-10(7-5-9)14-12-16-15-11(8-13)17-12/h4-7H,2-3,8H2,1H3,(H,14,16).
What are the key properties of 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine?
5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine has a molecular weight of 251.72 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 106956629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).