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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Related Compounds

5-(aminomethyl)-N-[2-(4-chloro-2-methylphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
CID 154917611
5-(4-aminobutyl)-N-[2-(3-methoxyphenoxy)ethyl]-N-methyl-1,3,4-oxadiazol-2-amine;hydrochloride
CID 154917980
3-(3-chlorophenoxy)propan-1-amine;ethane
CID 156874591
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
3-(3-chlorophenoxy)-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpropan-1-amine
CID 52679753
5-(3-chlorophenoxy)pentan-1-amine;hydrochloride
CID 86262412
2-(aminomethyl)-N-[3-(3-chlorophenoxy)propyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 119739739
2-[(3-chlorophenoxy)methyl]-5-(phenoxymethyl)-1,3,4-oxadiazole
CID 110655988
2-[3-(3-chlorophenoxy)propyl-methylamino]-2-(4-fluorophenyl)acetamide
CID 55870003
N'-[2-(3-chlorophenoxy)ethyl]-N'-ethylethane-1,2-diamine
CID 103102306
4-[3-(3-chlorophenoxy)propyl-methylamino]butanoic acid
CID 119134826
1-chloro-3-(3-phenoxypropoxy)benzene
CID 60665433

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).