3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one

C23H39NO — CID 23635364

IUPAC3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIInChI=1S/C23H39NO/c1-4-7-10-11-12-21-13-15-22(16-14-21)23(25)17-20-24(18-8-5-2)19-9-6-3/h13-16H,4-12,17-20H2,1-3H3
InChIKeyUMFRWWULZNWTFF-UHFFFAOYSA-N
MW345.57 g/mol
LogP6.28
Rot. Bonds15

About 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one

3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one (PubChem CID 23635364) has the molecular formula C23H39NO and a molecular weight of 345.57 g/mol. Its IUPAC name is 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one
PubChem CID23635364
Molecular FormulaC23H39NO
Molecular Weight345.57 g/mol
Exact Mass345.30
IUPAC Name3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1
InChIInChI=1S/C23H39NO/c1-4-7-10-11-12-21-13-15-22(16-14-21)23(25)17-20-24(18-8-5-2)19-9-6-3/h13-16H,4-12,17-20H2,1-3H3
InChIKeyUMFRWWULZNWTFF-UHFFFAOYSA-N
XLogP6.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.57
LogP ≤ 56.28
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 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one?
The IUPAC name of 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one (CID 23635364) is 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one.
What is the SMILES notation for 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one?
The canonical SMILES for 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one is CCCCCCc1ccc(C(=O)CCN(CCCC)CCCC)cc1.
What is the InChIKey of 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one?
The InChIKey is UMFRWWULZNWTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO/c1-4-7-10-11-12-21-13-15-22(16-14-21)23(25)17-20-24(18-8-5-2)19-9-6-3/h13-16H,4-12,17-20H2,1-3H3.
What are the key properties of 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one?
3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one has a molecular weight of 345.57 g/mol, XLogP of 6.28, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-1-(4-hexylphenyl)propan-1-one is sourced from PubChem (CID 23635364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).