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

C14H18ClFN4O — CID 120751370

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCN(Cc1noc(CN)n1)Cc1ccccc1F.Cl
InChIInChI=1S/C14H17FN4O.ClH/c1-2-7-19(9-11-5-3-4-6-12(11)15)10-13-17-14(8-16)20-18-13;/h2-6H,1,7-10,16H2;1H
InChIKeyDXBSAIKLVCLSON-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.28
Rot. Bonds7

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

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride (PubChem CID 120751370) has the molecular formula C14H18ClFN4O and a molecular weight of 312.78 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
PubChem CID120751370
Molecular FormulaC14H18ClFN4O
Molecular Weight312.78 g/mol
Exact Mass312.12
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride
SMILESC=CCN(Cc1noc(CN)n1)Cc1ccccc1F.Cl
InChIInChI=1S/C14H17FN4O.ClH/c1-2-7-19(9-11-5-3-4-6-12(11)15)10-13-17-14(8-16)20-18-13;/h2-6H,1,7-10,16H2;1H
InChIKeyDXBSAIKLVCLSON-UHFFFAOYSA-N
XLogP2.28
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.28
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-benzylprop-2-en-1-amine;hydrochloride
CID 120751127
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine;hydrochloride
CID 120751584
N-[(2-fluorophenyl)methyl]-N-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55921913
2-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-[(2-methoxyphenyl)methyl]amino]ethanol
CID 120751171
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-benzyl-2-phenylethanamine
CID 120750424
N-ethyl-N-[[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 42509166
3-[3-[(2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 16767692
[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
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,N'-dibenzyl-N-methylethane-1,2-diamine
CID 120753052
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
CID 120751290

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride (CID 120751370) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride is C=CCN(Cc1noc(CN)n1)Cc1ccccc1F.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride?
The InChIKey is DXBSAIKLVCLSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN4O.ClH/c1-2-7-19(9-11-5-3-4-6-12(11)15)10-13-17-14(8-16)20-18-13;/h2-6H,1,7-10,16H2;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride has a molecular weight of 312.78 g/mol, XLogP of 2.28, 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-[(2-fluorophenyl)methyl]prop-2-en-1-amine;hydrochloride is sourced from PubChem (CID 120751370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).