N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine

C17H25Cl2N — CID 123183456

IUPACN-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2N/c1-3-4-5-11-20(2)13-17(9-6-10-17)14-7-8-15(18)16(19)12-14/h7-8,12H,3-6,9-11,13H2,1-2H3
InChIKeyBXWGKLIZIXYEHG-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.54
Rot. Bonds7

About N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine

N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine (PubChem CID 123183456) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
PubChem CID123183456
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC NameN-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
SMILESCCCCCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C17H25Cl2N/c1-3-4-5-11-20(2)13-17(9-6-10-17)14-7-8-15(18)16(19)12-14/h7-8,12H,3-6,9-11,13H2,1-2H3
InChIKeyBXWGKLIZIXYEHG-UHFFFAOYSA-N
XLogP5.54
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine (CID 123183456) is N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine is CCCCCN(C)CC1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine?
The InChIKey is BXWGKLIZIXYEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-3-4-5-11-20(2)13-17(9-6-10-17)14-7-8-15(18)16(19)12-14/h7-8,12H,3-6,9-11,13H2,1-2H3.
What are the key properties of N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine?
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine has a molecular weight of 314.30 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine is sourced from PubChem (CID 123183456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).