2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline

C17H27N3O — CID 129094124

IUPAC2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCOc1cc(C2CCC3(CCN(C)CC3)NC2)ccc1N
InChIInChI=1S/C17H27N3O/c1-20-9-7-17(8-10-20)6-5-14(12-19-17)13-3-4-15(18)16(11-13)21-2/h3-4,11,14,19H,5-10,12,18H2,1-2H3
InChIKeyVTRMKQHCRJEHAS-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.21
Rot. Bonds2

About 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline

2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline (PubChem CID 129094124) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline.

Molecular Properties

Compound Name2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline
PubChem CID129094124
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline
SMILESCOc1cc(C2CCC3(CCN(C)CC3)NC2)ccc1N
InChIInChI=1S/C17H27N3O/c1-20-9-7-17(8-10-20)6-5-14(12-19-17)13-3-4-15(18)16(11-13)21-2/h3-4,11,14,19H,5-10,12,18H2,1-2H3
InChIKeyVTRMKQHCRJEHAS-UHFFFAOYSA-N
XLogP2.21
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline?
The IUPAC name of 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline (CID 129094124) is 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline.
What is the SMILES notation for 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline?
The canonical SMILES for 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline is COc1cc(C2CCC3(CCN(C)CC3)NC2)ccc1N.
What is the InChIKey of 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline?
The InChIKey is VTRMKQHCRJEHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-20-9-7-17(8-10-20)6-5-14(12-19-17)13-3-4-15(18)16(11-13)21-2/h3-4,11,14,19H,5-10,12,18H2,1-2H3.
What are the key properties of 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline?
2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline has a molecular weight of 289.42 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(9-methyl-1,9-diazaspiro[5.5]undecan-3-yl)aniline is sourced from PubChem (CID 129094124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).