3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline

C18H28N2O — CID 81144753

IUPAC3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C18H28N2O/c1-21-17-12-15(11-16(19)13-17)14-20-9-7-18(8-10-20)5-3-2-4-6-18/h11-13H,2-10,14,19H2,1H3
InChIKeyXRHAGEBKROEFOP-UHFFFAOYSA-N
MW288.43 g/mol
LogP3.82
Rot. Bonds3

About 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline

3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline (PubChem CID 81144753) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline.

Molecular Properties

Compound Name3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
PubChem CID81144753
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline
SMILESCOc1cc(N)cc(CN2CCC3(CCCCC3)CC2)c1
InChIInChI=1S/C18H28N2O/c1-21-17-12-15(11-16(19)13-17)14-20-9-7-18(8-10-20)5-3-2-4-6-18/h11-13H,2-10,14,19H2,1H3
InChIKeyXRHAGEBKROEFOP-UHFFFAOYSA-N
XLogP3.82
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-fluoroaniline
CID 115980050
1-[(3-amino-5-methoxyphenyl)methyl]piperidin-4-ol
CID 81148745
3-methoxy-5-[(4-methylsulfanylpiperidin-1-yl)methyl]aniline
CID 114236550
3-[(3,4-dimethylpyrrolidin-1-yl)methyl]-5-methoxyaniline
CID 81150809
3-methoxy-5-[(4-propylpiperidin-1-yl)methyl]aniline
CID 81150307
3-[(3-amino-5-methoxyphenyl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 81146115
3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
CID 81145134
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
1-[(3-amino-5-methoxyphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317866
4-(8-azaspiro[4.5]decan-8-ylmethyl)-3-methoxyaniline
CID 107208413
5-(3-azaspiro[5.5]undecan-3-ylmethyl)-2-methylaniline
CID 62930793
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 81150460

Frequently Asked Questions

What is the IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline?
The IUPAC name of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline (CID 81144753) is 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline.
What is the SMILES notation for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline?
The canonical SMILES for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline is COc1cc(N)cc(CN2CCC3(CCCCC3)CC2)c1.
What is the InChIKey of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline?
The InChIKey is XRHAGEBKROEFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-17-12-15(11-16(19)13-17)14-20-9-7-18(8-10-20)5-3-2-4-6-18/h11-13H,2-10,14,19H2,1H3.
What are the key properties of 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline?
3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline has a molecular weight of 288.43 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-azaspiro[5.5]undecan-3-ylmethyl)-5-methoxyaniline is sourced from PubChem (CID 81144753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).