4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline

C16H21N — CID 70971955

IUPAC4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline
SMILESCC1=C(C)CCC(c2ccc(N(C)C)cc2)=C1
InChIInChI=1S/C16H21N/c1-12-5-6-15(11-13(12)2)14-7-9-16(10-8-14)17(3)4/h7-11H,5-6H2,1-4H3
InChIKeyPFJUFBLAFXKXAC-UHFFFAOYSA-N
MW227.35 g/mol
LogP4.27
Rot. Bonds2

About 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline

4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline (PubChem CID 70971955) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline
PubChem CID70971955
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline
SMILESCC1=C(C)CCC(c2ccc(N(C)C)cc2)=C1
InChIInChI=1S/C16H21N/c1-12-5-6-15(11-13(12)2)14-7-9-16(10-8-14)17(3)4/h7-11H,5-6H2,1-4H3
InChIKeyPFJUFBLAFXKXAC-UHFFFAOYSA-N
XLogP4.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline (CID 70971955) is 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline is CC1=C(C)CCC(c2ccc(N(C)C)cc2)=C1.
What is the InChIKey of 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline?
The InChIKey is PFJUFBLAFXKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-12-5-6-15(11-13(12)2)14-7-9-16(10-8-14)17(3)4/h7-11H,5-6H2,1-4H3.
What are the key properties of 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline?
4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline has a molecular weight of 227.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylcyclohexa-1,3-dien-1-yl)-N,N-dimethylaniline is sourced from PubChem (CID 70971955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).