5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

C17H16ClN3O2 — CID 110651889

IUPAC5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(Cl)cc1NCc1nnc(-c2cccc(C)c2)o1
InChIInChI=1S/C17H16ClN3O2/c1-11-4-3-5-12(8-11)17-21-20-16(23-17)10-19-14-9-13(18)6-7-15(14)22-2/h3-9,19H,10H2,1-2H3
InChIKeyWKRJZJIEQQZZQX-UHFFFAOYSA-N
MW329.79 g/mol
LogP4.32
Rot. Bonds5

About 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline

5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (PubChem CID 110651889) has the molecular formula C17H16ClN3O2 and a molecular weight of 329.79 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
PubChem CID110651889
Molecular FormulaC17H16ClN3O2
Molecular Weight329.79 g/mol
Exact Mass329.09
IUPAC Name5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
SMILESCOc1ccc(Cl)cc1NCc1nnc(-c2cccc(C)c2)o1
InChIInChI=1S/C17H16ClN3O2/c1-11-4-3-5-12(8-11)17-21-20-16(23-17)10-19-14-9-13(18)6-7-15(14)22-2/h3-9,19H,10H2,1-2H3
InChIKeyWKRJZJIEQQZZQX-UHFFFAOYSA-N
XLogP4.32
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-5-methyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]aniline
CID 18870594
5-chloro-N-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110653175
4-chloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methoxy-5-methylaniline
CID 110652392
4-chloro-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylaniline
CID 110652833
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 110652286
2-methoxy-N-[[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652841
2-methoxy-N-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]-5-methylaniline
CID 110652671
2,4-dichloro-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652386
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methylamino]benzonitrile
CID 110651950
N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,3,4-trifluoroaniline
CID 110652399
2-[(2-methoxy-4-methylphenoxy)methyl]-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 110655620
N-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-2,4-dimethylaniline
CID 110652448

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The IUPAC name of 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline (CID 110651889) is 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline.
What is the SMILES notation for 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The canonical SMILES for 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is COc1ccc(Cl)cc1NCc1nnc(-c2cccc(C)c2)o1.
What is the InChIKey of 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
The InChIKey is WKRJZJIEQQZZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O2/c1-11-4-3-5-12(8-11)17-21-20-16(23-17)10-19-14-9-13(18)6-7-15(14)22-2/h3-9,19H,10H2,1-2H3.
What are the key properties of 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline?
5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline has a molecular weight of 329.79 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline is sourced from PubChem (CID 110651889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).