7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione

C13H15N3O2 — CID 81167433

IUPAC7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESNCc1ccc(N2C(=O)NC3(CCC3)C2=O)cc1
InChIInChI=1S/C13H15N3O2/c14-8-9-2-4-10(5-3-9)16-11(17)13(6-1-7-13)15-12(16)18/h2-5H,1,6-8,14H2,(H,15,18)
InChIKeyNMPBHQNEELDSTE-UHFFFAOYSA-N
MW245.28 g/mol
LogP1.12
Rot. Bonds2

About 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione

7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione (PubChem CID 81167433) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione.

Molecular Properties

Compound Name7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
PubChem CID81167433
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione
SMILESNCc1ccc(N2C(=O)NC3(CCC3)C2=O)cc1
InChIInChI=1S/C13H15N3O2/c14-8-9-2-4-10(5-3-9)16-11(17)13(6-1-7-13)15-12(16)18/h2-5H,1,6-8,14H2,(H,15,18)
InChIKeyNMPBHQNEELDSTE-UHFFFAOYSA-N
XLogP1.12
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The IUPAC name of 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione (CID 81167433) is 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione.
What is the SMILES notation for 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The canonical SMILES for 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione is NCc1ccc(N2C(=O)NC3(CCC3)C2=O)cc1.
What is the InChIKey of 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
The InChIKey is NMPBHQNEELDSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c14-8-9-2-4-10(5-3-9)16-11(17)13(6-1-7-13)15-12(16)18/h2-5H,1,6-8,14H2,(H,15,18).
What are the key properties of 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione?
7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione has a molecular weight of 245.28 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(aminomethyl)phenyl]-5,7-diazaspiro[3.4]octane-6,8-dione is sourced from PubChem (CID 81167433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).