N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline

C20H21NO — CID 173119338

IUPACN,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline
SMILESCN(C)c1ccc(C2=CC(Oc3ccccc3)=CCC2)cc1
InChIInChI=1S/C20H21NO/c1-21(2)18-13-11-16(12-14-18)17-7-6-10-20(15-17)22-19-8-4-3-5-9-19/h3-5,8-15H,6-7H2,1-2H3
InChIKeyGIASEQZNZNEGHU-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.89
Rot. Bonds4

About N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline

N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline (PubChem CID 173119338) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline
PubChem CID173119338
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC NameN,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline
SMILESCN(C)c1ccc(C2=CC(Oc3ccccc3)=CCC2)cc1
InChIInChI=1S/C20H21NO/c1-21(2)18-13-11-16(12-14-18)17-7-6-10-20(15-17)22-19-8-4-3-5-9-19/h3-5,8-15H,6-7H2,1-2H3
InChIKeyGIASEQZNZNEGHU-UHFFFAOYSA-N
XLogP4.89
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-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 N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline?
The IUPAC name of N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline (CID 173119338) is N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline.
What is the SMILES notation for N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline?
The canonical SMILES for N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline is CN(C)c1ccc(C2=CC(Oc3ccccc3)=CCC2)cc1.
What is the InChIKey of N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline?
The InChIKey is GIASEQZNZNEGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-21(2)18-13-11-16(12-14-18)17-7-6-10-20(15-17)22-19-8-4-3-5-9-19/h3-5,8-15H,6-7H2,1-2H3.
What are the key properties of N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline?
N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline has a molecular weight of 291.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline is sourced from PubChem (CID 173119338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).