N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride

C16H23ClN4O — CID 120750920

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride
SMILESCCc1ccc(CN(Cc2noc(CN)n2)C2CC2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-2-12-3-5-13(6-4-12)10-20(14-7-8-14)11-15-18-16(9-17)21-19-15;/h3-6,14H,2,7-11,17H2,1H3;1H
InChIKeyAFGDOHFYNLOICL-UHFFFAOYSA-N
MW322.84 g/mol
LogP2.68
Rot. Bonds7

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride (PubChem CID 120750920) has the molecular formula C16H23ClN4O and a molecular weight of 322.84 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride
PubChem CID120750920
Molecular FormulaC16H23ClN4O
Molecular Weight322.84 g/mol
Exact Mass322.16
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride
SMILESCCc1ccc(CN(Cc2noc(CN)n2)C2CC2)cc1.Cl
InChIInChI=1S/C16H22N4O.ClH/c1-2-12-3-5-13(6-4-12)10-20(14-7-8-14)11-15-18-16(9-17)21-19-15;/h3-6,14H,2,7-11,17H2,1H3;1H
InChIKeyAFGDOHFYNLOICL-UHFFFAOYSA-N
XLogP2.68
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride (CID 120750920) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride is CCc1ccc(CN(Cc2noc(CN)n2)C2CC2)cc1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride?
The InChIKey is AFGDOHFYNLOICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O.ClH/c1-2-12-3-5-13(6-4-12)10-20(14-7-8-14)11-15-18-16(9-17)21-19-15;/h3-6,14H,2,7-11,17H2,1H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride has a molecular weight of 322.84 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(4-ethylphenyl)methyl]cyclopropanamine;hydrochloride is sourced from PubChem (CID 120750920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).