N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride

C14H19ClN4O — CID 120751127

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride
SMILESC=CCN(Cc1ccccc1)Cc1noc(CN)n1.Cl
InChIInChI=1S/C14H18N4O.ClH/c1-2-8-18(10-12-6-4-3-5-7-12)11-13-16-14(9-15)19-17-13;/h2-7H,1,8-11,15H2;1H
InChIKeyNPGCIORPEXGGQI-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.14
Rot. Bonds7

About N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride (PubChem CID 120751127) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride
PubChem CID120751127
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride
SMILESC=CCN(Cc1ccccc1)Cc1noc(CN)n1.Cl
InChIInChI=1S/C14H18N4O.ClH/c1-2-8-18(10-12-6-4-3-5-7-12)11-13-16-14(9-15)19-17-13;/h2-7H,1,8-11,15H2;1H
InChIKeyNPGCIORPEXGGQI-UHFFFAOYSA-N
XLogP2.14
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 120751370
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-2-phenylethanamine
CID 120750424
N'-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-2-phenylethanamine
CID 120751247
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-1-(oxolan-2-yl)methanamine
CID 120751377
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methyl-N-(2-phenylethyl)propan-1-amine
CID 120751143
N-benzyl-N-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 134043607
N-benzyl-N-ethylprop-2-en-1-amine;hydrochloride
CID 173066031
N'-benzyl-N'-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]propane-1,3-diamine
CID 107366992
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-(cyclopropylmethyl)aniline;hydrochloride
CID 120752301
2-[N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]anilino]ethanol
CID 120750422
2-[[benzyl(prop-2-enyl)amino]methyl]phenol
CID 11391135

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride (CID 120751127) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride is C=CCN(Cc1ccccc1)Cc1noc(CN)n1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride?
The InChIKey is NPGCIORPEXGGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O.ClH/c1-2-8-18(10-12-6-4-3-5-7-12)11-13-16-14(9-15)19-17-13;/h2-7H,1,8-11,15H2;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzylprop-2-en-1-amine;hydrochloride has a molecular weight of 294.79 g/mol, XLogP of 2.14, 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-benzylprop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 120751127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).