N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline

C16H14ClN3O — CID 110653360

IUPACN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2nnc(Cc3ccccc3)o2)c1
InChIInChI=1S/C16H14ClN3O/c17-13-7-4-8-14(10-13)18-11-16-20-19-15(21-16)9-12-5-2-1-3-6-12/h1-8,10,18H,9,11H2
InChIKeyCBBCVUJSEIAICZ-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.93
Rot. Bonds5

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

N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline (PubChem CID 110653360) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline.

Molecular Properties

Compound NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
PubChem CID110653360
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC NameN-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline
SMILESClc1cccc(NCc2nnc(Cc3ccccc3)o2)c1
InChIInChI=1S/C16H14ClN3O/c17-13-7-4-8-14(10-13)18-11-16-20-19-15(21-16)9-12-5-2-1-3-6-12/h1-8,10,18H,9,11H2
InChIKeyCBBCVUJSEIAICZ-UHFFFAOYSA-N
XLogP3.93
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline?
The IUPAC name of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline (CID 110653360) is N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline.
What is the SMILES notation for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline?
The canonical SMILES for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline is Clc1cccc(NCc2nnc(Cc3ccccc3)o2)c1.
What is the InChIKey of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline?
The InChIKey is CBBCVUJSEIAICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-13-7-4-8-14(10-13)18-11-16-20-19-15(21-16)9-12-5-2-1-3-6-12/h1-8,10,18H,9,11H2.
What are the key properties of N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline?
N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline has a molecular weight of 299.76 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzyl-1,3,4-oxadiazol-2-yl)methyl]-3-chloroaniline is sourced from PubChem (CID 110653360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).