N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine

C17H16ClN3O — CID 110652267

IUPACN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESCC(NCc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1
InChIInChI=1S/C17H16ClN3O/c1-12(13-6-3-2-4-7-13)19-11-16-20-21-17(22-16)14-8-5-9-15(18)10-14/h2-10,12,19H,11H2,1H3
InChIKeyALVDRAMEIBVJAQ-UHFFFAOYSA-N
MW313.79 g/mol
LogP4.24
Rot. Bonds5

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

N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (PubChem CID 110652267) has the molecular formula C17H16ClN3O and a molecular weight of 313.79 g/mol. Its IUPAC name is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
PubChem CID110652267
Molecular FormulaC17H16ClN3O
Molecular Weight313.79 g/mol
Exact Mass313.10
IUPAC NameN-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
SMILESCC(NCc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1
InChIInChI=1S/C17H16ClN3O/c1-12(13-6-3-2-4-7-13)19-11-16-20-21-17(22-16)14-8-5-9-15(18)10-14/h2-10,12,19H,11H2,1H3
InChIKeyALVDRAMEIBVJAQ-UHFFFAOYSA-N
XLogP4.24
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-chlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 9334600
(1S)-1-(3-chlorophenyl)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 8599307
(1R)-N-[[5-(3-chlorophenyl)furan-2-yl]methyl]-1-phenylethanamine
CID 8622797
1-phenyl-N-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]ethanamine
CID 110653660
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]propan-2-amine
CID 84700432
(1S)-N-[[5-(5-methyl-3-phenyl-1,2-oxazol-4-yl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine
CID 9406604
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-(4-methylphenyl)-phenylmethyl]ethanamine
CID 8641751
(1S)-N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(2,4-dichlorophenyl)ethanamine
CID 9253608
2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370
2,4-dichloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652386
N-[(1R)-1-(3-chlorophenyl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 39705619
(1R)-1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-[(S)-furan-2-yl(phenyl)methyl]ethanamine
CID 8756618

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine (CID 110652267) is N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is CC(NCc1nnc(-c2cccc(Cl)c2)o1)c1ccccc1.
What is the InChIKey of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
The InChIKey is ALVDRAMEIBVJAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O/c1-12(13-6-3-2-4-7-13)19-11-16-20-21-17(22-16)14-8-5-9-15(18)10-14/h2-10,12,19H,11H2,1H3.
What are the key properties of N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine?
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine has a molecular weight of 313.79 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-phenylethanamine is sourced from PubChem (CID 110652267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).