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

C23H19BrClN3O — CID 22434180

IUPACN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESClc1ccc(CCNC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19BrClN3O/c24-19-10-8-17(9-11-19)21(26-15-14-16-6-12-20(25)13-7-16)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2
InChIKeyWZLCCEAXICSAQO-UHFFFAOYSA-N
MW468.78 g/mol
LogP6.07
Rot. Bonds7

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

N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine (PubChem CID 22434180) has the molecular formula C23H19BrClN3O and a molecular weight of 468.78 g/mol. Its IUPAC name is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
PubChem CID22434180
Molecular FormulaC23H19BrClN3O
Molecular Weight468.78 g/mol
Exact Mass467.04
IUPAC NameN-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine
SMILESClc1ccc(CCNC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H19BrClN3O/c24-19-10-8-17(9-11-19)21(26-15-14-16-6-12-20(25)13-7-16)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2
InChIKeyWZLCCEAXICSAQO-UHFFFAOYSA-N
XLogP6.07
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.78
LogP ≤ 56.07
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-phenylethanamine
CID 46249432
2-(4-chlorophenyl)-N-[(S)-(4-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 92707754
N-[(3-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine;hydrochloride
CID 146051666
N-[(2-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylethanamine
CID 22432877
2-(4-chlorophenyl)-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]acetamide
CID 92895345
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-phenylacetamide
CID 28997526
N-[(R)-(2-fluorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-methylphenyl)ethanamine
CID 92707841
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 22432811
3-chloro-N-[(R)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-4-fluoroaniline
CID 92656819
(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methanol
CID 2123355
N-[(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 22432808
N-[(S)-(4-chlorophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3-fluoro-4-methylaniline
CID 92656812

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The IUPAC name of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine (CID 22434180) is N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine.
What is the SMILES notation for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The canonical SMILES for N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine is Clc1ccc(CCNC(c2ccc(Br)cc2)c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
The InChIKey is WZLCCEAXICSAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClN3O/c24-19-10-8-17(9-11-19)21(26-15-14-16-6-12-20(25)13-7-16)23-28-27-22(29-23)18-4-2-1-3-5-18/h1-13,21,26H,14-15H2.
What are the key properties of N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine?
N-[(4-bromophenyl)-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-2-(4-chlorophenyl)ethanamine has a molecular weight of 468.78 g/mol, XLogP of 6.07, 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-(4-chlorophenyl)ethanamine is sourced from PubChem (CID 22434180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).