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

C23H20BrN3O — CID 46249432

IUPACN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
SMILESBrc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H20BrN3O/c24-20-13-11-18(12-14-20)21(25-16-15-17-7-3-1-4-8-17)23-27-26-22(28-23)19-9-5-2-6-10-19/h1-14,21,25H,15-16H2
InChIKeyKYKSNCCSTPCWAJ-UHFFFAOYSA-N
MW434.34 g/mol
LogP5.42
Rot. Bonds7

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

N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine (PubChem CID 46249432) has the molecular formula C23H20BrN3O and a molecular weight of 434.34 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
PubChem CID46249432
Molecular FormulaC23H20BrN3O
Molecular Weight434.34 g/mol
Exact Mass433.08
IUPAC NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
SMILESBrc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H20BrN3O/c24-20-13-11-18(12-14-20)21(25-16-15-17-7-3-1-4-8-17)23-27-26-22(28-23)19-9-5-2-6-10-19/h1-14,21,25H,15-16H2
InChIKeyKYKSNCCSTPCWAJ-UHFFFAOYSA-N
XLogP5.42
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
CID 22434180
2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 92707754
N-[(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 22432877
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine;hydrochloride
CID 146051666
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methylphenyl)ethanamine
CID 92707841
N-benzyl-1-[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]-1-(1H-pyrrol-2-yl)methanamine
CID 90671391
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-methylbenzenesulfonamide
CID 166175665
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylacetamide
CID 28997526
2-[(S)-(4-bromophenyl)-(4-ethylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole
CID 92734452
1-(4-fluorophenyl)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 20944414
N-[(R)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-(4-phenylpiperazin-1-yl)propan-1-amine
CID 92707771
(1S)-1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-1-(5-phenyl-1,3,4-oxadiazol-2-yl)methanamine
CID 92707787

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine (CID 46249432) is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine is Brc1ccc(C(NCCc2ccccc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine?
The InChIKey is KYKSNCCSTPCWAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrN3O/c24-20-13-11-18(12-14-20)21(25-16-15-17-7-3-1-4-8-17)23-27-26-22(28-23)19-9-5-2-6-10-19/h1-14,21,25H,15-16H2.
What are the key properties of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine?
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine has a molecular weight of 434.34 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine is sourced from PubChem (CID 46249432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).