1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone

C12H14ClNO — CID 116597330

IUPAC1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
SMILESNc1cc(Cl)cc(C(=O)CC2CCC2)c1
InChIInChI=1S/C12H14ClNO/c13-10-5-9(6-11(14)7-10)12(15)4-8-2-1-3-8/h5-8H,1-4,14H2
InChIKeyQLEDDORFEDAHNI-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.30
Rot. Bonds3

About 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone

1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone (PubChem CID 116597330) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone.

Molecular Properties

Compound Name1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
PubChem CID116597330
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone
SMILESNc1cc(Cl)cc(C(=O)CC2CCC2)c1
InChIInChI=1S/C12H14ClNO/c13-10-5-9(6-11(14)7-10)12(15)4-8-2-1-3-8/h5-8H,1-4,14H2
InChIKeyQLEDDORFEDAHNI-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-bis(2-cyclohexylacetyl)phenyl]-2-cyclohexylethanone
CID 160549823
(3-amino-5-chlorophenyl)-cycloheptylmethanone
CID 116597497
1-(2-amino-4-chlorophenyl)-2-cyclobutylethanone
CID 65458104
1-(3-chloro-5-methylphenyl)-2-(oxan-4-yl)ethanone
CID 114969186
1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
CID 116597316
1-(3-amino-5-chlorophenyl)-4,4-dimethylpentan-1-one
CID 116597298
1-(3-amino-5-chlorophenyl)-2-(4-chlorophenyl)ethanone
CID 116597278
1-(4-amino-3,5-dichlorophenyl)-2-(oxan-4-yl)ethanone
CID 116609881
(3-amino-5-chlorophenyl)-(4-cyclopropyloxyphenyl)methanone
CID 114520685
2-cyclohexyl-1-(3,4,5-trifluorophenyl)ethanone
CID 62620273
3-[2-(3-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53436295
1-(3,5-dichlorophenyl)-2-(7-methyl-3-bicyclo[4.1.1]octanyl)ethanone
CID 123449900

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone?
The IUPAC name of 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone (CID 116597330) is 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone.
What is the SMILES notation for 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone?
The canonical SMILES for 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone is Nc1cc(Cl)cc(C(=O)CC2CCC2)c1.
What is the InChIKey of 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone?
The InChIKey is QLEDDORFEDAHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-10-5-9(6-11(14)7-10)12(15)4-8-2-1-3-8/h5-8H,1-4,14H2.
What are the key properties of 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone?
1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone has a molecular weight of 223.70 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-chlorophenyl)-2-cyclobutylethanone is sourced from PubChem (CID 116597330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).