1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine

C22H35Cl2NO — CID 19823688

IUPAC1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine
SMILESCOCCCCCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C22H35Cl2NO/c1-25(2)21(11-8-6-4-5-7-9-16-26-3)22(14-10-15-22)18-12-13-19(23)20(24)17-18/h12-13,17,21H,4-11,14-16H2,1-3H3
InChIKeyDYJOXCAMAHHCKZ-UHFFFAOYSA-N
MW400.43 g/mol
LogP6.72
Rot. Bonds12

About 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine

1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine (PubChem CID 19823688) has the molecular formula C22H35Cl2NO and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine.

Molecular Properties

Compound Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine
PubChem CID19823688
Molecular FormulaC22H35Cl2NO
Molecular Weight400.43 g/mol
Exact Mass399.21
IUPAC Name1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine
SMILESCOCCCCCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C22H35Cl2NO/c1-25(2)21(11-8-6-4-5-7-9-16-26-3)22(14-10-15-22)18-12-13-19(23)20(24)17-18/h12-13,17,21H,4-11,14-16H2,1-3H3
InChIKeyDYJOXCAMAHHCKZ-UHFFFAOYSA-N
XLogP6.72
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.43
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine?
The IUPAC name of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine (CID 19823688) is 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine.
What is the SMILES notation for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine?
The canonical SMILES for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine is COCCCCCCCCC(N(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine?
The InChIKey is DYJOXCAMAHHCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35Cl2NO/c1-25(2)21(11-8-6-4-5-7-9-16-26-3)22(14-10-15-22)18-12-13-19(23)20(24)17-18/h12-13,17,21H,4-11,14-16H2,1-3H3.
What are the key properties of 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine?
1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine has a molecular weight of 400.43 g/mol, XLogP of 6.72, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dichlorophenyl)cyclobutyl]-9-methoxy-N,N-dimethylnonan-1-amine is sourced from PubChem (CID 19823688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).