5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride

C13H18Cl2N4O2 — CID 154917611

IUPAC5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCc1cc(Cl)ccc1OCCN(C)c1nnc(CN)o1.Cl
InChIInChI=1S/C13H17ClN4O2.ClH/c1-9-7-10(14)3-4-11(9)19-6-5-18(2)13-17-16-12(8-15)20-13;/h3-4,7H,5-6,8,15H2,1-2H3;1H
InChIKeyNHKWZJDMVCYUBD-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.43
Rot. Bonds6

About 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride

5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride (PubChem CID 154917611) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride.

Molecular Properties

Compound Name5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
PubChem CID154917611
Molecular FormulaC13H18Cl2N4O2
Molecular Weight333.22 g/mol
Exact Mass332.08
IUPAC Name5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
SMILESCc1cc(Cl)ccc1OCCN(C)c1nnc(CN)o1.Cl
InChIInChI=1S/C13H17ClN4O2.ClH/c1-9-7-10(14)3-4-11(9)19-6-5-18(2)13-17-16-12(8-15)20-13;/h3-4,7H,5-6,8,15H2,1-2H3;1H
InChIKeyNHKWZJDMVCYUBD-UHFFFAOYSA-N
XLogP2.43
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The IUPAC name of 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride (CID 154917611) is 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride.
What is the SMILES notation for 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The canonical SMILES for 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride is Cc1cc(Cl)ccc1OCCN(C)c1nnc(CN)o1.Cl.
What is the InChIKey of 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
The InChIKey is NHKWZJDMVCYUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2.ClH/c1-9-7-10(14)3-4-11(9)19-6-5-18(2)13-17-16-12(8-15)20-13;/h3-4,7H,5-6,8,15H2,1-2H3;1H.
What are the key properties of 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride?
5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride has a molecular weight of 333.22 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride is sourced from PubChem (CID 154917611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).