4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline

C22H21NO2 — CID 10711578

IUPAC4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline
SMILESCOc1ccc(OC)c2cc3c(cc12)C3=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21NO2/c1-23(2)15-7-5-14(6-8-15)11-16-17-12-19-20(13-18(16)17)22(25-4)10-9-21(19)24-3/h5-13H,1-4H3
InChIKeyJJMDBQAZAQCESQ-UHFFFAOYSA-N
MW331.42 g/mol
LogP4.83
Rot. Bonds4

About 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline

4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline (PubChem CID 10711578) has the molecular formula C22H21NO2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline
PubChem CID10711578
Molecular FormulaC22H21NO2
Molecular Weight331.42 g/mol
Exact Mass331.16
IUPAC Name4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline
SMILESCOc1ccc(OC)c2cc3c(cc12)C3=Cc1ccc(N(C)C)cc1
InChIInChI=1S/C22H21NO2/c1-23(2)15-7-5-14(6-8-15)11-16-17-12-19-20(13-18(16)17)22(25-4)10-9-21(19)24-3/h5-13H,1-4H3
InChIKeyJJMDBQAZAQCESQ-UHFFFAOYSA-N
XLogP4.83
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline (CID 10711578) is 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline is COc1ccc(OC)c2cc3c(cc12)C3=Cc1ccc(N(C)C)cc1.
What is the InChIKey of 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline?
The InChIKey is JJMDBQAZAQCESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2/c1-23(2)15-7-5-14(6-8-15)11-16-17-12-19-20(13-18(16)17)22(25-4)10-9-21(19)24-3/h5-13H,1-4H3.
What are the key properties of 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline?
4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline has a molecular weight of 331.42 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,6-dimethoxycyclopropa[b]naphthalen-1-ylidene)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 10711578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).