1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine

C23H28N2 — CID 68544297

IUPAC1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
SMILESCCCC/N=C/c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12
InChIInChI=1S/C23H28N2/c1-4-5-14-24-16-23-21-9-7-6-8-19(21)12-13-22(23)20-11-10-18(15-20)17-25(2)3/h6-10,12-13,15-16H,4-5,11,14,17H2,1-3H3/b24-16+
InChIKeyDJWUKQSNWTYSBN-LFVJCYFKSA-N
MW332.49 g/mol
LogP5.33
Rot. Bonds7

About 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine

1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine (PubChem CID 68544297) has the molecular formula C23H28N2 and a molecular weight of 332.49 g/mol. Its IUPAC name is 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
PubChem CID68544297
Molecular FormulaC23H28N2
Molecular Weight332.49 g/mol
Exact Mass332.23
IUPAC Name1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
SMILESCCCC/N=C/c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12
InChIInChI=1S/C23H28N2/c1-4-5-14-24-16-23-21-9-7-6-8-19(21)12-13-22(23)20-11-10-18(15-20)17-25(2)3/h6-10,12-13,15-16H,4-5,11,14,17H2,1-3H3/b24-16+
InChIKeyDJWUKQSNWTYSBN-LFVJCYFKSA-N
XLogP5.33
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[1-(butyliminomethyl)naphthalen-2-yl]-N,N-dimethylcyclopenta-1,4-dien-1-amine
CID 23015478
1-[4-(1-methanidylnaphthalen-2-yl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;phenylazanide;titanium(2+);dichloride
CID 23016317
N-[[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methyl]-2,4,6-trimethylaniline
CID 23015932
1-(pentyliminomethyl)naphthalen-2-ol
CID 137231972
[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]phenyl]methanol
CID 68549929
butylazanide;1-[4-(2-ethylphenyl)cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine;titanium(2+);dichloride
CID 23016270
1-[4-[1-methanimidoyl-3-(2,3,4-trimethylphenyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine
CID 91427773
N-[(2-cyclopenta-1,3-dien-1-ylnaphthalen-1-yl)methylideneamino]aniline
CID 68547599
N-[2-[2-[3-[(dimethylamino)methyl]cyclopenta-1,3-dien-1-yl]phenyl]propan-2-yl]-2-methylpropan-2-amine
CID 68551215
N-[[2-(3,4-dimethylcyclopenta-1,3-dien-1-yl)naphthalen-1-yl]methylideneamino]aniline
CID 68551918
3-(anthracen-9-ylmethylideneamino)propan-1-ol
CID 4598040
N-[(E)-[2-[2-(dimethylamino)cyclopenta-1,3-dien-1-yl]naphthalen-1-yl]methylideneamino]aniline
CID 23015221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine (CID 68544297) is 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine is CCCC/N=C/c1c(C2=CC(CN(C)C)=CC2)ccc2ccccc12.
What is the InChIKey of 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?
The InChIKey is DJWUKQSNWTYSBN-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H28N2/c1-4-5-14-24-16-23-21-9-7-6-8-19(21)12-13-22(23)20-11-10-18(15-20)17-25(2)3/h6-10,12-13,15-16H,4-5,11,14,17H2,1-3H3/b24-16+.
What are the key properties of 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine?
1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine has a molecular weight of 332.49 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(butyliminomethyl)naphthalen-2-yl]cyclopenta-1,4-dien-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 68544297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).