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

C12H13Cl2N3O — CID 81491985

IUPAC1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyKLYBTQRGCUPNRU-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.84
Rot. Bonds4

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

1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (PubChem CID 81491985) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.

Molecular Properties

Compound Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
PubChem CID81491985
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
SMILESCCCC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1
InChIInChI=1S/C12H13Cl2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3
InChIKeyKLYBTQRGCUPNRU-UHFFFAOYSA-N
XLogP3.84
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 2996883
CID 2996883
CID 957369
CID 957369
CID 57087
CID 57087
CID 17604855
CID 17604855
CID 137635063
CID 137635063
CID 3159544
CID 3159544
CID 6492298
CID 6492298
CID 137632255
CID 137632255
CID 137645959
CID 137645959
CID 8081324
CID 8081324
CID 28805537
CID 28805537
CID 73050831
CID 73050831

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The IUPAC name of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine (CID 81491985) is 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine.
What is the SMILES notation for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The canonical SMILES for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is CCCC(N)c1nc(-c2ccc(Cl)c(Cl)c2)no1.
What is the InChIKey of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
The InChIKey is KLYBTQRGCUPNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c1-2-3-10(15)12-16-11(17-18-12)7-4-5-8(13)9(14)6-7/h4-6,10H,2-3,15H2,1H3.
What are the key properties of 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine?
1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine has a molecular weight of 286.16 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine is sourced from PubChem (CID 81491985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).