(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine

C21H33Cl2NO — CID 71600027

IUPAC(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine
SMILESCCOCCCCN[C@H](CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H33Cl2NO/c1-4-25-13-6-5-12-24-20(14-16(2)3)21(10-7-11-21)17-8-9-18(22)19(23)15-17/h8-9,15-16,20,24H,4-7,10-14H2,1-3H3/t20-/m1/s1
InChIKeyNRZGFSOQRBORGW-HXUWFJFHSA-N
MW386.41 g/mol
LogP6.24
Rot. Bonds11

About (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine

(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine (PubChem CID 71600027) has the molecular formula C21H33Cl2NO and a molecular weight of 386.41 g/mol. Its IUPAC name is (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine
PubChem CID71600027
Molecular FormulaC21H33Cl2NO
Molecular Weight386.41 g/mol
Exact Mass385.19
IUPAC Name(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine
SMILESCCOCCCCN[C@H](CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H33Cl2NO/c1-4-25-13-6-5-12-24-20(14-16(2)3)21(10-7-11-21)17-8-9-18(22)19(23)15-17/h8-9,15-16,20,24H,4-7,10-14H2,1-3H3/t20-/m1/s1
InChIKeyNRZGFSOQRBORGW-HXUWFJFHSA-N
XLogP6.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
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 (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine?
The IUPAC name of (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine (CID 71600027) is (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine.
What is the SMILES notation for (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine?
The canonical SMILES for (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine is CCOCCCCN[C@H](CC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine?
The InChIKey is NRZGFSOQRBORGW-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H33Cl2NO/c1-4-25-13-6-5-12-24-20(14-16(2)3)21(10-7-11-21)17-8-9-18(22)19(23)15-17/h8-9,15-16,20,24H,4-7,10-14H2,1-3H3/t20-/m1/s1.
What are the key properties of (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine?
(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine has a molecular weight of 386.41 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine is sourced from PubChem (CID 71600027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).