3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one

C19H31N3O — CID 120612625

IUPAC3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C19H31N3O/c1-19(2,3)10-11-21-12-14-22(15-13-21)18(23)9-8-16-6-4-5-7-17(16)20/h4-7H,8-15,20H2,1-3H3
InChIKeyKTOZRJHEMNCJJC-UHFFFAOYSA-N
MW317.48 g/mol
LogP2.78
Rot. Bonds5

About 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one

3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one (PubChem CID 120612625) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
PubChem CID120612625
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one
SMILESCC(C)(C)CCN1CCN(C(=O)CCc2ccccc2N)CC1
InChIInChI=1S/C19H31N3O/c1-19(2,3)10-11-21-12-14-22(15-13-21)18(23)9-8-16-6-4-5-7-17(16)20/h4-7H,8-15,20H2,1-3H3
InChIKeyKTOZRJHEMNCJJC-UHFFFAOYSA-N
XLogP2.78
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminophenyl)-1-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120612183
3-(2-aminophenyl)-1-(4-prop-2-enylpiperazin-1-yl)propan-1-one
CID 107272971
1-[4-(3,3-dimethylbutyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 60539533
3-(2-aminophenyl)-1-[4-(2-pyrrolidin-1-ylacetyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 120612951
3-(2-aminophenyl)-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]propan-1-one;dihydrochloride
CID 120612307
3-(2-aminophenyl)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]propan-1-one
CID 120612068
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
3-(2-aminophenyl)-1-[4-(2-hydroxy-2-phenylethyl)piperazin-1-yl]propan-1-one
CID 120613040
3-(2-aminophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]propanamide;dihydrochloride
CID 120612401
3-(2-aminophenyl)-1-(4-benzoylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120608110
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
4-[3-(2-aminophenyl)propanoyl]-N-ethylpiperazine-1-carboxamide;hydrochloride
CID 120608383

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one (CID 120612625) is 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one is CC(C)(C)CCN1CCN(C(=O)CCc2ccccc2N)CC1.
What is the InChIKey of 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one?
The InChIKey is KTOZRJHEMNCJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-19(2,3)10-11-21-12-14-22(15-13-21)18(23)9-8-16-6-4-5-7-17(16)20/h4-7H,8-15,20H2,1-3H3.
What are the key properties of 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one?
3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one has a molecular weight of 317.48 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-1-[4-(3,3-dimethylbutyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 120612625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).