1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one

C19H28ClNO2 — CID 19823659

IUPAC1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one
SMILESCC(=O)COCCCC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H28ClNO2/c1-15(22)14-23-13-4-6-18(21(2)3)19(11-5-12-19)16-7-9-17(20)10-8-16/h7-10,18H,4-6,11-14H2,1-3H3
InChIKeyBCBAAPOYUKNVLH-UHFFFAOYSA-N
MW337.89 g/mol
LogP4.08
Rot. Bonds9

About 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one

1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one (PubChem CID 19823659) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one.

Molecular Properties

Compound Name1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one
PubChem CID19823659
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one
SMILESCC(=O)COCCCC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H28ClNO2/c1-15(22)14-23-13-4-6-18(21(2)3)19(11-5-12-19)16-7-9-17(20)10-8-16/h7-10,18H,4-6,11-14H2,1-3H3
InChIKeyBCBAAPOYUKNVLH-UHFFFAOYSA-N
XLogP4.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one?
The IUPAC name of 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one (CID 19823659) is 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one.
What is the SMILES notation for 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one?
The canonical SMILES for 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one is CC(=O)COCCCC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one?
The InChIKey is BCBAAPOYUKNVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO2/c1-15(22)14-23-13-4-6-18(21(2)3)19(11-5-12-19)16-7-9-17(20)10-8-16/h7-10,18H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one?
1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one has a molecular weight of 337.89 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(4-chlorophenyl)cyclobutyl]-4-(dimethylamino)butoxy]propan-2-one is sourced from PubChem (CID 19823659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).