3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline

C19H25NO3 — CID 2846918

IUPAC3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline
SMILESCOc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H25NO3/c1-14(10-11-15-8-6-5-7-9-15)20-16-12-17(21-2)19(23-4)18(13-16)22-3/h5-9,12-14,20H,10-11H2,1-4H3
InChIKeyKXRGVXSOLQFKGF-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.15
Rot. Bonds8

About 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline

3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline (PubChem CID 2846918) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline
PubChem CID2846918
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline
SMILESCOc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C19H25NO3/c1-14(10-11-15-8-6-5-7-9-15)20-16-12-17(21-2)19(23-4)18(13-16)22-3/h5-9,12-14,20H,10-11H2,1-4H3
InChIKeyKXRGVXSOLQFKGF-UHFFFAOYSA-N
XLogP4.15
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline (CID 2846918) is 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline is COc1cc(NC(C)CCc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is KXRGVXSOLQFKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-14(10-11-15-8-6-5-7-9-15)20-16-12-17(21-2)19(23-4)18(13-16)22-3/h5-9,12-14,20H,10-11H2,1-4H3.
What are the key properties of 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline?
3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 315.41 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 2846918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).