3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine

C14H18ClN3O — CID 63347122

IUPAC3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(Cc2ccc(Cl)cc2)no1)C(C)N
InChIInChI=1S/C14H18ClN3O/c1-3-12(9(2)16)14-17-13(18-19-14)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyDGALQACMLNBDJE-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.15
Rot. Bonds5

About 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine

3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 63347122) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID63347122
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(Cc2ccc(Cl)cc2)no1)C(C)N
InChIInChI=1S/C14H18ClN3O/c1-3-12(9(2)16)14-17-13(18-19-14)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3
InChIKeyDGALQACMLNBDJE-UHFFFAOYSA-N
XLogP3.15
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63350776
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 43103025
2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 55221994
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346122
1-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 55202025
[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-(1-methylpyrazol-4-yl)methanamine
CID 115288850
(1S)-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104880736
3-[(4-chlorophenyl)methyl]-5-[1-(4-ethylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 167837913
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63892393
4-[[5-(1-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 43470380
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217
(1R)-1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 93259640

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 63347122) is 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCC(c1nc(Cc2ccc(Cl)cc2)no1)C(C)N.
What is the InChIKey of 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is DGALQACMLNBDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-3-12(9(2)16)14-17-13(18-19-14)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8,16H2,1-2H3.
What are the key properties of 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 279.77 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 63347122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).