N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline

C12H16N2O — CID 177186212

IUPACN-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline
SMILESCNc1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C12H16N2O/c1-13-10-2-4-11(5-3-10)14-6-12(7-14)8-15-9-12/h2-5,13H,6-9H2,1H3
InChIKeyBQLPILKOJCZPDH-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.56
Rot. Bonds2

About N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline

N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline (PubChem CID 177186212) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline.

Molecular Properties

Compound NameN-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline
PubChem CID177186212
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC NameN-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline
SMILESCNc1ccc(N2CC3(COC3)C2)cc1
InChIInChI=1S/C12H16N2O/c1-13-10-2-4-11(5-3-10)14-6-12(7-14)8-15-9-12/h2-5,13H,6-9H2,1H3
InChIKeyBQLPILKOJCZPDH-UHFFFAOYSA-N
XLogP1.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline?
The IUPAC name of N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline (CID 177186212) is N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline.
What is the SMILES notation for N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline?
The canonical SMILES for N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline is CNc1ccc(N2CC3(COC3)C2)cc1.
What is the InChIKey of N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline?
The InChIKey is BQLPILKOJCZPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-13-10-2-4-11(5-3-10)14-6-12(7-14)8-15-9-12/h2-5,13H,6-9H2,1H3.
What are the key properties of N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline?
N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline has a molecular weight of 204.27 g/mol, XLogP of 1.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)aniline is sourced from PubChem (CID 177186212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).