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

C12H17ClN4O — CID 120750858

IUPACN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride
SMILESCc1cccc(N(C)Cc2noc(CN)n2)c1.Cl
InChIInChI=1S/C12H16N4O.ClH/c1-9-4-3-5-10(6-9)16(2)8-11-14-12(7-13)17-15-11;/h3-6H,7-8,13H2,1-2H3;1H
InChIKeySXKHBKPWFUBBOR-UHFFFAOYSA-N
MW268.75 g/mol
LogP1.89
Rot. Bonds4

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

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride (PubChem CID 120750858) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride.

Molecular Properties

Compound NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride
PubChem CID120750858
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC NameN-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride
SMILESCc1cccc(N(C)Cc2noc(CN)n2)c1.Cl
InChIInChI=1S/C12H16N4O.ClH/c1-9-4-3-5-10(6-9)16(2)8-11-14-12(7-13)17-15-11;/h3-6H,7-8,13H2,1-2H3;1H
InChIKeySXKHBKPWFUBBOR-UHFFFAOYSA-N
XLogP1.89
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,N'-dimethyl-N'-phenylethane-1,2-diamine
CID 120752884
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-ethyl-3-fluoroaniline;hydrochloride
CID 120751290
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-(2-methylphenyl)ethanamine;hydrochloride
CID 120750955
N-[[5-(aminomethyl)-2-methylfuran-3-yl]methyl]-N,3-dimethylaniline
CID 62435677
[3-[[(2-fluorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750514
[3-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 120750648
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
[3-[[methyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751743
[3-[[(4-ethylphenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750487
[3-[[(2-chlorophenyl)methyl-methylamino]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120750529
4-[[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl-methylamino]methyl]-2-methoxyphenol;hydrochloride
CID 120750843

Frequently Asked Questions

What is the IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride?
The IUPAC name of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride (CID 120750858) is N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride.
What is the SMILES notation for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride?
The canonical SMILES for N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride is Cc1cccc(N(C)Cc2noc(CN)n2)c1.Cl.
What is the InChIKey of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride?
The InChIKey is SXKHBKPWFUBBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.ClH/c1-9-4-3-5-10(6-9)16(2)8-11-14-12(7-13)17-15-11;/h3-6H,7-8,13H2,1-2H3;1H.
What are the key properties of N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride?
N-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]-N,3-dimethylaniline;hydrochloride has a molecular weight of 268.75 g/mol, XLogP of 1.89, 4 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,3-dimethylaniline;hydrochloride is sourced from PubChem (CID 120750858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).