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

C17H27NO — CID 3092218

IUPAC3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIInChI=1S/C17H27NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(2)3/h9-12H,4-8,13-14H2,1-3H3
InChIKeyKDBREDBLOZXWHK-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.94
Rot. Bonds9

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

3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one (PubChem CID 3092218) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one
PubChem CID3092218
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one
SMILESCCCCCCc1ccc(C(=O)CCN(C)C)cc1
InChIInChI=1S/C17H27NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(2)3/h9-12H,4-8,13-14H2,1-3H3
InChIKeyKDBREDBLOZXWHK-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.94
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-(dimethylamino)-1-(4-hexylphenyl)propan-1-one?
The IUPAC name of 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one (CID 3092218) is 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one is CCCCCCc1ccc(C(=O)CCN(C)C)cc1.
What is the InChIKey of 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one?
The InChIKey is KDBREDBLOZXWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-4-5-6-7-8-15-9-11-16(12-10-15)17(19)13-14-18(2)3/h9-12H,4-8,13-14H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one?
3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one has a molecular weight of 261.41 g/mol, XLogP of 3.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(4-hexylphenyl)propan-1-one is sourced from PubChem (CID 3092218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).