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

C14H17Cl2N3O — CID 63350776

IUPAC3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N
InChIInChI=1S/C14H17Cl2N3O/c1-3-10(8(2)17)14-18-13(19-20-14)7-9-4-5-11(15)12(16)6-9/h4-6,8,10H,3,7,17H2,1-2H3
InChIKeyNSHQFMCOGVQBJY-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.81
Rot. Bonds5

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

3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (PubChem CID 63350776) has the molecular formula C14H17Cl2N3O and a molecular weight of 314.22 g/mol. Its IUPAC name is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.

Molecular Properties

Compound Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
PubChem CID63350776
Molecular FormulaC14H17Cl2N3O
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
SMILESCCC(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N
InChIInChI=1S/C14H17Cl2N3O/c1-3-10(8(2)17)14-18-13(19-20-14)7-9-4-5-11(15)12(16)6-9/h4-6,8,10H,3,7,17H2,1-2H3
InChIKeyNSHQFMCOGVQBJY-UHFFFAOYSA-N
XLogP3.81
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63347122
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-amine
CID 63350906
1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 63349689
2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 55105697
(1R)-1-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2,2-dimethylpropan-1-amine
CID 104899404
ethyl 2-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79481675
(1S)-1-[3-[(3-bromo-4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 10852915
3-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 63349091
3-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346122
3-[3-(2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 63892393
(1S)-1-[3-[(3,4-dibromophenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 11792909
3-[3-[(2,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63346217

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The IUPAC name of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine (CID 63350776) is 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine.
What is the SMILES notation for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The canonical SMILES for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is CCC(c1nc(Cc2ccc(Cl)c(Cl)c2)no1)C(C)N.
What is the InChIKey of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
The InChIKey is NSHQFMCOGVQBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N3O/c1-3-10(8(2)17)14-18-13(19-20-14)7-9-4-5-11(15)12(16)6-9/h4-6,8,10H,3,7,17H2,1-2H3.
What are the key properties of 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine?
3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine has a molecular weight of 314.22 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(3,4-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine is sourced from PubChem (CID 63350776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).