4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline

C23H28N2 — CID 155228817

IUPAC4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccccc2)C2C=CC(N(C)C)C=C2)cc1
InChIInChI=1S/C23H28N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,19,21,23H,1-4H3
InChIKeySSJPYZLICFKOTH-UHFFFAOYSA-N
MW332.49 g/mol
LogP4.56
Rot. Bonds5

About 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline

4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline (PubChem CID 155228817) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline
PubChem CID155228817
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(C(c2ccccc2)C2C=CC(N(C)C)C=C2)cc1
InChIInChI=1S/C23H28N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,19,21,23H,1-4H3
InChIKeySSJPYZLICFKOTH-UHFFFAOYSA-N
XLogP4.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline (CID 155228817) is 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline is CN(C)c1ccc(C(c2ccccc2)C2C=CC(N(C)C)C=C2)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline?
The InChIKey is SSJPYZLICFKOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2/c1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4/h5-17,19,21,23H,1-4H3.
What are the key properties of 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline?
4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline has a molecular weight of 332.49 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)cyclohexa-2,5-dien-1-yl]-phenylmethyl]-N,N-dimethylaniline is sourced from PubChem (CID 155228817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).