N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

C14H16ClN3O3 — CID 60955513

IUPACN-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESCOc1cc(-c2noc(CNC3CC3)n2)cc(Cl)c1OC
InChIInChI=1S/C14H16ClN3O3/c1-19-11-6-8(5-10(15)13(11)20-2)14-17-12(21-18-14)7-16-9-3-4-9/h5-6,9,16H,3-4,7H2,1-2H3
InChIKeyXPKPNTSALZFTEV-UHFFFAOYSA-N
MW309.75 g/mol
LogP2.66
Rot. Bonds6

About N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine

N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (PubChem CID 60955513) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
PubChem CID60955513
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC NameN-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
SMILESCOc1cc(-c2noc(CNC3CC3)n2)cc(Cl)c1OC
InChIInChI=1S/C14H16ClN3O3/c1-19-11-6-8(5-10(15)13(11)20-2)14-17-12(21-18-14)7-16-9-3-4-9/h5-6,9,16H,3-4,7H2,1-2H3
InChIKeyXPKPNTSALZFTEV-UHFFFAOYSA-N
XLogP2.66
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 79201271
4-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344612
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-piperidin-3-ylpropanamide;hydrochloride
CID 119427804
N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanecarboxamide
CID 42797708
N-[2-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120838788
2-[(2R)-1-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]azepan-2-yl]ethanol
CID 164632225
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 119948259
3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-piperazin-1-ylpropan-1-one
CID 119402803
2-chloro-N-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 46128986
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 124611830
(1S)-1-[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66264441

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine (CID 60955513) is N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is COc1cc(-c2noc(CNC3CC3)n2)cc(Cl)c1OC.
What is the InChIKey of N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
The InChIKey is XPKPNTSALZFTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-19-11-6-8(5-10(15)13(11)20-2)14-17-12(21-18-14)7-16-9-3-4-9/h5-6,9,16H,3-4,7H2,1-2H3.
What are the key properties of N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine?
N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine has a molecular weight of 309.75 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-chloro-4,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine is sourced from PubChem (CID 60955513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).