[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone

C17H25N3O2 — CID 134073586

IUPAC[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone
SMILESNCC1CCC2(CCN(C(=O)c3ccc(N)cc3)CC2)CO1
InChIInChI=1S/C17H25N3O2/c18-11-15-5-6-17(12-22-15)7-9-20(10-8-17)16(21)13-1-3-14(19)4-2-13/h1-4,15H,5-12,18-19H2
InChIKeyNJFDUTHSEPSQLO-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.63
Rot. Bonds2

About [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone

[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone (PubChem CID 134073586) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone.

Molecular Properties

Compound Name[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone
PubChem CID134073586
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone
SMILESNCC1CCC2(CCN(C(=O)c3ccc(N)cc3)CC2)CO1
InChIInChI=1S/C17H25N3O2/c18-11-15-5-6-17(12-22-15)7-9-20(10-8-17)16(21)13-1-3-14(19)4-2-13/h1-4,15H,5-12,18-19H2
InChIKeyNJFDUTHSEPSQLO-UHFFFAOYSA-N
XLogP1.63
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-(dimethylamino)phenyl]methanone
CID 131640802
1-[[(3R)-9-benzoyl-2-oxa-9-azaspiro[5.5]undecan-3-yl]methyl]-3-methylurea
CID 97490738
(4-aminophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 65283849
[3-(aminomethyl)azetidin-1-yl]-(4-aminophenyl)methanone
CID 123420430
[(3R)-3-(pyrazin-2-ylmethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]-pyridin-4-ylmethanone
CID 125015393
[3-[[(4-hydroxycyclohexyl)-methylamino]methyl]-2-oxa-8-azaspiro[4.5]decan-8-yl]-phenylmethanone
CID 131678653
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
[2-(aminomethyl)piperidin-1-yl]-(4-aminophenyl)methanone
CID 122080310
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
pyridin-4-yl-[3-(pyridin-2-yloxymethyl)-2-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 131658723
(4-aminophenyl)-(4-morpholin-4-ylpiperidin-1-yl)methanone
CID 158649732
(4-aminophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62916792

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone?
The IUPAC name of [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone (CID 134073586) is [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone.
What is the SMILES notation for [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone?
The canonical SMILES for [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone is NCC1CCC2(CCN(C(=O)c3ccc(N)cc3)CC2)CO1.
What is the InChIKey of [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone?
The InChIKey is NJFDUTHSEPSQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c18-11-15-5-6-17(12-22-15)7-9-20(10-8-17)16(21)13-1-3-14(19)4-2-13/h1-4,15H,5-12,18-19H2.
What are the key properties of [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone?
[3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone has a molecular weight of 303.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-2-oxa-9-azaspiro[5.5]undecan-9-yl]-(4-aminophenyl)methanone is sourced from PubChem (CID 134073586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).