5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine

C13H17ClN4O2 — CID 137344399

IUPAC5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(CCCOc1cccc(Cl)c1)c1nnc(CN)o1
InChIInChI=1S/C13H17ClN4O2/c1-18(13-17-16-12(9-15)20-13)6-3-7-19-11-5-2-4-10(14)8-11/h2,4-5,8H,3,6-7,9,15H2,1H3
InChIKeyQSIWSNQJUUDSFF-UHFFFAOYSA-N
MW296.76 g/mol
LogP2.09
Rot. Bonds7

About 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine

5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine (PubChem CID 137344399) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine
PubChem CID137344399
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC Name5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine
SMILESCN(CCCOc1cccc(Cl)c1)c1nnc(CN)o1
InChIInChI=1S/C13H17ClN4O2/c1-18(13-17-16-12(9-15)20-13)6-3-7-19-11-5-2-4-10(14)8-11/h2,4-5,8H,3,6-7,9,15H2,1H3
InChIKeyQSIWSNQJUUDSFF-UHFFFAOYSA-N
XLogP2.09
TPSA77.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine (CID 137344399) is 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine is CN(CCCOc1cccc(Cl)c1)c1nnc(CN)o1.
What is the InChIKey of 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine?
The InChIKey is QSIWSNQJUUDSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-18(13-17-16-12(9-15)20-13)6-3-7-19-11-5-2-4-10(14)8-11/h2,4-5,8H,3,6-7,9,15H2,1H3.
What are the key properties of 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine?
5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine has a molecular weight of 296.76 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 137344399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).