(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine

C14H18ClN3O3 — CID 63632240

IUPAC(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCOc1ccc(C(N)c2noc(C(C)C)n2)c(Cl)c1OC
InChIInChI=1S/C14H18ClN3O3/c1-7(2)14-17-13(18-21-14)11(16)8-5-6-9(19-3)12(20-4)10(8)15/h5-7,11H,16H2,1-4H3
InChIKeyBOFVWPRPPJSCRU-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.91
Rot. Bonds5

About (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine

(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine (PubChem CID 63632240) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine.

Molecular Properties

Compound Name(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine
PubChem CID63632240
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine
SMILESCOc1ccc(C(N)c2noc(C(C)C)n2)c(Cl)c1OC
InChIInChI=1S/C14H18ClN3O3/c1-7(2)14-17-13(18-21-14)11(16)8-5-6-9(19-3)12(20-4)10(8)15/h5-7,11H,16H2,1-4H3
InChIKeyBOFVWPRPPJSCRU-UHFFFAOYSA-N
XLogP2.91
TPSA83.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine?
The IUPAC name of (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine (CID 63632240) is (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine.
What is the SMILES notation for (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine?
The canonical SMILES for (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine is COc1ccc(C(N)c2noc(C(C)C)n2)c(Cl)c1OC.
What is the InChIKey of (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine?
The InChIKey is BOFVWPRPPJSCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-7(2)14-17-13(18-21-14)11(16)8-5-6-9(19-3)12(20-4)10(8)15/h5-7,11H,16H2,1-4H3.
What are the key properties of (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine?
(2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine has a molecular weight of 311.77 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3,4-dimethoxyphenyl)-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methanamine is sourced from PubChem (CID 63632240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).