N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline

C17H27NO3 — CID 64776149

IUPACN-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NC2CC(C)CCC2C)cc(OC)c1OC
InChIInChI=1S/C17H27NO3/c1-11-6-7-12(2)14(8-11)18-13-9-15(19-3)17(21-5)16(10-13)20-4/h9-12,14,18H,6-8H2,1-5H3
InChIKeyXUTXKSAAOUYBTI-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.95
Rot. Bonds5

About N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline

N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline (PubChem CID 64776149) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline.

Molecular Properties

Compound NameN-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline
PubChem CID64776149
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline
SMILESCOc1cc(NC2CC(C)CCC2C)cc(OC)c1OC
InChIInChI=1S/C17H27NO3/c1-11-6-7-12(2)14(8-11)18-13-9-15(19-3)17(21-5)16(10-13)20-4/h9-12,14,18H,6-8H2,1-5H3
InChIKeyXUTXKSAAOUYBTI-UHFFFAOYSA-N
XLogP3.95
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline?
The IUPAC name of N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline (CID 64776149) is N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline.
What is the SMILES notation for N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline?
The canonical SMILES for N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline is COc1cc(NC2CC(C)CCC2C)cc(OC)c1OC.
What is the InChIKey of N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline?
The InChIKey is XUTXKSAAOUYBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11-6-7-12(2)14(8-11)18-13-9-15(19-3)17(21-5)16(10-13)20-4/h9-12,14,18H,6-8H2,1-5H3.
What are the key properties of N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline?
N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline has a molecular weight of 293.41 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylcyclohexyl)-3,4,5-trimethoxyaniline is sourced from PubChem (CID 64776149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).