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

C17H14Cl3N3O — CID 110652158

IUPACN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C17H14Cl3N3O/c18-12-6-5-11(15(20)9-12)7-8-21-10-16-22-23-17(24-16)13-3-1-2-4-14(13)19/h1-6,9,21H,7-8,10H2
InChIKeyINHMEVYBBOMBAG-UHFFFAOYSA-N
MW382.68 g/mol
LogP5.03
Rot. Bonds6

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

N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine (PubChem CID 110652158) has the molecular formula C17H14Cl3N3O and a molecular weight of 382.68 g/mol. Its IUPAC name is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
PubChem CID110652158
Molecular FormulaC17H14Cl3N3O
Molecular Weight382.68 g/mol
Exact Mass381.02
IUPAC NameN-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine
SMILESClc1ccc(CCNCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1
InChIInChI=1S/C17H14Cl3N3O/c18-12-6-5-11(15(20)9-12)7-8-21-10-16-22-23-17(24-16)13-3-1-2-4-14(13)19/h1-6,9,21H,7-8,10H2
InChIKeyINHMEVYBBOMBAG-UHFFFAOYSA-N
XLogP5.03
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.68
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]ethanamine
CID 110651658
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(1H-indol-3-yl)ethanamine
CID 110652136
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-methoxypropan-1-amine
CID 110652114
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 110652277
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3,4,5-trifluoroaniline
CID 75380564
2-[5-(2,5-dichlorophenyl)-1,3,4-oxadiazol-2-yl]-N-ethylethanamine
CID 55043736
N-[2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethyl]-2-methylpropanamide
CID 110321512
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62139450
2-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]ethanethiol
CID 82159367
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-4-fluoroaniline
CID 110652178
2-(2,4-dichlorophenyl)-N-[[2-[(2,4-dichlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]ethanamine
CID 124895412

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The IUPAC name of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine (CID 110652158) is N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine.
What is the SMILES notation for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The canonical SMILES for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine is Clc1ccc(CCNCc2nnc(-c3ccccc3Cl)o2)c(Cl)c1.
What is the InChIKey of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
The InChIKey is INHMEVYBBOMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O/c18-12-6-5-11(15(20)9-12)7-8-21-10-16-22-23-17(24-16)13-3-1-2-4-14(13)19/h1-6,9,21H,7-8,10H2.
What are the key properties of N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine?
N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine has a molecular weight of 382.68 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-(2,4-dichlorophenyl)ethanamine is sourced from PubChem (CID 110652158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).