6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol

C18H28N2O2 — CID 176675556

IUPAC6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol
SMILESCC(C)(C)O.NCc1ccc(C2CC3(C2)CN(C=O)C3)cc1
InChIInChI=1S/C14H18N2O.C4H10O/c15-7-11-1-3-12(4-2-11)13-5-14(6-13)8-16(9-14)10-17;1-4(2,3)5/h1-4,10,13H,5-9,15H2;5H,1-3H3
InChIKeyODTYYZVFFLLGSS-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.26
Rot. Bonds3

About 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol

6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol (PubChem CID 176675556) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol.

Molecular Properties

Compound Name6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol
PubChem CID176675556
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol
SMILESCC(C)(C)O.NCc1ccc(C2CC3(C2)CN(C=O)C3)cc1
InChIInChI=1S/C14H18N2O.C4H10O/c15-7-11-1-3-12(4-2-11)13-5-14(6-13)8-16(9-14)10-17;1-4(2,3)5/h1-4,10,13H,5-9,15H2;5H,1-3H3
InChIKeyODTYYZVFFLLGSS-UHFFFAOYSA-N
XLogP2.26
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol?
The IUPAC name of 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol (CID 176675556) is 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol.
What is the SMILES notation for 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol?
The canonical SMILES for 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol is CC(C)(C)O.NCc1ccc(C2CC3(C2)CN(C=O)C3)cc1.
What is the InChIKey of 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol?
The InChIKey is ODTYYZVFFLLGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O.C4H10O/c15-7-11-1-3-12(4-2-11)13-5-14(6-13)8-16(9-14)10-17;1-4(2,3)5/h1-4,10,13H,5-9,15H2;5H,1-3H3.
What are the key properties of 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol?
6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol has a molecular weight of 304.43 g/mol, XLogP of 2.26, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(aminomethyl)phenyl]-2-azaspiro[3.3]heptane-2-carbaldehyde;2-methylpropan-2-ol is sourced from PubChem (CID 176675556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).