1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone

C14H19N3O — CID 155770188

IUPAC1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone
SMILESCC(=O)N1CCC12CN(c1ccc(CN)cc1)C2
InChIInChI=1S/C14H19N3O/c1-11(18)17-7-6-14(17)9-16(10-14)13-4-2-12(8-15)3-5-13/h2-5H,6-10,15H2,1H3
InChIKeyVRGAJPHDHPORPH-UHFFFAOYSA-N
MW245.33 g/mol
LogP0.96
Rot. Bonds2

About 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone

1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone (PubChem CID 155770188) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone
PubChem CID155770188
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone
SMILESCC(=O)N1CCC12CN(c1ccc(CN)cc1)C2
InChIInChI=1S/C14H19N3O/c1-11(18)17-7-6-14(17)9-16(10-14)13-4-2-12(8-15)3-5-13/h2-5H,6-10,15H2,1H3
InChIKeyVRGAJPHDHPORPH-UHFFFAOYSA-N
XLogP0.96
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone?
The IUPAC name of 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone (CID 155770188) is 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone.
What is the SMILES notation for 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone?
The canonical SMILES for 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone is CC(=O)N1CCC12CN(c1ccc(CN)cc1)C2.
What is the InChIKey of 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone?
The InChIKey is VRGAJPHDHPORPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11(18)17-7-6-14(17)9-16(10-14)13-4-2-12(8-15)3-5-13/h2-5H,6-10,15H2,1H3.
What are the key properties of 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone?
1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone has a molecular weight of 245.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(aminomethyl)phenyl]-1,6-diazaspiro[3.3]heptan-1-yl]ethanone is sourced from PubChem (CID 155770188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).