1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride

C15H20ClN3O3 — CID 119948113

IUPAC1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
SMILESCOc1ccc(-c2noc(CNCC3CC3)n2)cc1OC.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-19-12-6-5-11(7-13(12)20-2)15-17-14(21-18-15)9-16-8-10-3-4-10;/h5-7,10,16H,3-4,8-9H2,1-2H3;1H
InChIKeyHITLGEWMTPELIR-UHFFFAOYSA-N
MW325.80 g/mol
LogP2.68
Rot. Bonds7

About 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride

1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride (PubChem CID 119948113) has the molecular formula C15H20ClN3O3 and a molecular weight of 325.80 g/mol. Its IUPAC name is 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
PubChem CID119948113
Molecular FormulaC15H20ClN3O3
Molecular Weight325.80 g/mol
Exact Mass325.12
IUPAC Name1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride
SMILESCOc1ccc(-c2noc(CNCC3CC3)n2)cc1OC.Cl
InChIInChI=1S/C15H19N3O3.ClH/c1-19-12-6-5-11(7-13(12)20-2)15-17-14(21-18-15)9-16-8-10-3-4-10;/h5-7,10,16H,3-4,8-9H2,1-2H3;1H
InChIKeyHITLGEWMTPELIR-UHFFFAOYSA-N
XLogP2.68
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 78912899
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
1-cyclopropyl-N-[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine
CID 43655500
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 120837950
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-oxobutanamide
CID 3161681
1-cyclopropyl-N-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]methanamine;hydrochloride
CID 119947853
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxyaniline
CID 55409486
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(oxolan-2-yl)methanamine;hydrochloride
CID 119948139
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
N-[2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 83285433
1-[3-[4-(difluoromethoxy)-3-methoxyphenyl]-1,2,4-oxadiazol-5-yl]-N-methylmethanamine;hydrochloride
CID 119947800
cis-(1S,3R)-3-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95389193

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride (CID 119948113) is 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride is COc1ccc(-c2noc(CNCC3CC3)n2)cc1OC.Cl.
What is the InChIKey of 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride?
The InChIKey is HITLGEWMTPELIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3.ClH/c1-19-12-6-5-11(7-13(12)20-2)15-17-14(21-18-15)9-16-8-10-3-4-10;/h5-7,10,16H,3-4,8-9H2,1-2H3;1H.
What are the key properties of 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride?
1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 119948113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).