[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

C17H23NO3 — CID 116577663

IUPAC[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESNCCc1ccc(C(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H23NO3/c18-8-5-13-1-3-14(4-2-13)16(19)15-6-9-21-17(11-15)7-10-20-12-17/h1-4,15H,5-12,18H2
InChIKeyTZVQNMMTUKEZKG-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.96
Rot. Bonds4

About [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone

[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (PubChem CID 116577663) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.

Molecular Properties

Compound Name[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
PubChem CID116577663
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
SMILESNCCc1ccc(C(=O)C2CCOC3(CCOC3)C2)cc1
InChIInChI=1S/C17H23NO3/c18-8-5-13-1-3-14(4-2-13)16(19)15-6-9-21-17(11-15)7-10-20-12-17/h1-4,15H,5-12,18H2
InChIKeyTZVQNMMTUKEZKG-UHFFFAOYSA-N
XLogP1.96
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone with MolForge

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Related Compounds

[4-(2-aminoethyl)phenyl]-(6-oxaspiro[4.5]decan-9-yl)methanone
CID 116577640
2-(4-aminophenyl)-1-(2,6-dioxaspiro[4.5]decan-9-yl)ethanone
CID 116549498
2,6-dioxaspiro[4.5]decan-9-yl-(6-methyl-3-pyridinyl)methanone
CID 105119165
3-amino-1-(2,6-dioxaspiro[4.5]decan-9-yl)propan-1-one
CID 116550718
(3-chloro-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 79908902
1-(2,6-dioxaspiro[4.5]decan-9-yl)-2-(4-methylphenyl)ethanone
CID 79921686
(4-bromo-3,5-dimethylphenyl)-(2,6-dioxaspiro[4.5]decan-9-yl)methanone
CID 114329724
(4-chlorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanone
CID 79912669
[4-(2-aminoethyl)phenyl]-(oxan-3-yl)methanone
CID 107138390
1,9-dioxaspiro[5.5]undecan-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 79908392
(3-bromo-4-fluorophenyl)-(1,9-dioxaspiro[5.5]undecan-4-yl)methanone
CID 82789411
2,6-dioxaspiro[4.5]decan-9-yl-(2-methylfuran-3-yl)methanone
CID 104789251

Frequently Asked Questions

What is the IUPAC name of [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The IUPAC name of [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone (CID 116577663) is [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone.
What is the SMILES notation for [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The canonical SMILES for [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is NCCc1ccc(C(=O)C2CCOC3(CCOC3)C2)cc1.
What is the InChIKey of [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
The InChIKey is TZVQNMMTUKEZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c18-8-5-13-1-3-14(4-2-13)16(19)15-6-9-21-17(11-15)7-10-20-12-17/h1-4,15H,5-12,18H2.
What are the key properties of [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone?
[4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone has a molecular weight of 289.38 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-aminoethyl)phenyl]-(2,6-dioxaspiro[4.5]decan-9-yl)methanone is sourced from PubChem (CID 116577663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).