1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine

C15H21N3O — CID 79505471

IUPAC1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine
SMILESCc1ccc(N2C(N)=NCC23CCCOCC3)cc1
InChIInChI=1S/C15H21N3O/c1-12-3-5-13(6-4-12)18-14(16)17-11-15(18)7-2-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H2,16,17)
InChIKeyIZIGGHCHRBSPHV-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.07
Rot. Bonds1

About 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine

1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine (PubChem CID 79505471) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine.

Molecular Properties

Compound Name1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine
PubChem CID79505471
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine
SMILESCc1ccc(N2C(N)=NCC23CCCOCC3)cc1
InChIInChI=1S/C15H21N3O/c1-12-3-5-13(6-4-12)18-14(16)17-11-15(18)7-2-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H2,16,17)
InChIKeyIZIGGHCHRBSPHV-UHFFFAOYSA-N
XLogP2.07
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine?
The IUPAC name of 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine (CID 79505471) is 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine.
What is the SMILES notation for 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine?
The canonical SMILES for 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine is Cc1ccc(N2C(N)=NCC23CCCOCC3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine?
The InChIKey is IZIGGHCHRBSPHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-12-3-5-13(6-4-12)18-14(16)17-11-15(18)7-2-9-19-10-8-15/h3-6H,2,7-11H2,1H3,(H2,16,17).
What are the key properties of 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine?
1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine has a molecular weight of 259.35 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-9-oxa-1,3-diazaspiro[4.6]undec-2-en-2-amine is sourced from PubChem (CID 79505471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).