1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one

C17H25NO — CID 114201621

IUPAC1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25NO/c1-12(2)10-13(3)11-16(19)17(8-9-17)14-4-6-15(18)7-5-14/h4-7,12-13H,8-11,18H2,1-3H3
InChIKeyDZCAUKHOLCEYKL-UHFFFAOYSA-N
MW259.39 g/mol
LogP3.94
Rot. Bonds6

About 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one

1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one (PubChem CID 114201621) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one.

Molecular Properties

Compound Name1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one
PubChem CID114201621
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one
SMILESCC(C)CC(C)CC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C17H25NO/c1-12(2)10-13(3)11-16(19)17(8-9-17)14-4-6-15(18)7-5-14/h4-7,12-13H,8-11,18H2,1-3H3
InChIKeyDZCAUKHOLCEYKL-UHFFFAOYSA-N
XLogP3.94
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one?
The IUPAC name of 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one (CID 114201621) is 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one.
What is the SMILES notation for 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one?
The canonical SMILES for 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one is CC(C)CC(C)CC(=O)C1(c2ccc(N)cc2)CC1.
What is the InChIKey of 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one?
The InChIKey is DZCAUKHOLCEYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-12(2)10-13(3)11-16(19)17(8-9-17)14-4-6-15(18)7-5-14/h4-7,12-13H,8-11,18H2,1-3H3.
What are the key properties of 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one?
1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one has a molecular weight of 259.39 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-aminophenyl)cyclopropyl]-3,5-dimethylhexan-1-one is sourced from PubChem (CID 114201621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).