4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline

C18H29NO — CID 115998881

IUPAC4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCOc1ccc(NC2CC(C)(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H29NO/c1-13-9-14(7-8-16(13)20-6)19-15-10-17(2,3)12-18(4,5)11-15/h7-9,15,19H,10-12H2,1-6H3
InChIKeyUPBXRYJIUKEVIX-UHFFFAOYSA-N
MW275.44 g/mol
LogP5.02
Rot. Bonds3

About 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline

4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline (PubChem CID 115998881) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline.

Molecular Properties

Compound Name4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
PubChem CID115998881
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline
SMILESCOc1ccc(NC2CC(C)(C)CC(C)(C)C2)cc1C
InChIInChI=1S/C18H29NO/c1-13-9-14(7-8-16(13)20-6)19-15-10-17(2,3)12-18(4,5)11-15/h7-9,15,19H,10-12H2,1-6H3
InChIKeyUPBXRYJIUKEVIX-UHFFFAOYSA-N
XLogP5.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500275.44
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The IUPAC name of 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline (CID 115998881) is 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline.
What is the SMILES notation for 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The canonical SMILES for 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline is COc1ccc(NC2CC(C)(C)CC(C)(C)C2)cc1C.
What is the InChIKey of 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
The InChIKey is UPBXRYJIUKEVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-13-9-14(7-8-16(13)20-6)19-15-10-17(2,3)12-18(4,5)11-15/h7-9,15,19H,10-12H2,1-6H3.
What are the key properties of 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline?
4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline has a molecular weight of 275.44 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-N-(3,3,5,5-tetramethylcyclohexyl)aniline is sourced from PubChem (CID 115998881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).