1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one

C12H14ClNO — CID 116581916

IUPAC1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one
SMILESNc1ccc(C(=O)CCC2CC2)cc1Cl
InChIInChI=1S/C12H14ClNO/c13-10-7-9(4-5-11(10)14)12(15)6-3-8-1-2-8/h4-5,7-8H,1-3,6,14H2
InChIKeyJJJJVASJFFGJMF-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.30
Rot. Bonds4

About 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one

1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one (PubChem CID 116581916) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one.

Molecular Properties

Compound Name1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one
PubChem CID116581916
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one
SMILESNc1ccc(C(=O)CCC2CC2)cc1Cl
InChIInChI=1S/C12H14ClNO/c13-10-7-9(4-5-11(10)14)12(15)6-3-8-1-2-8/h4-5,7-8H,1-3,6,14H2
InChIKeyJJJJVASJFFGJMF-UHFFFAOYSA-N
XLogP3.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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-(4-chloro-3-ethylphenyl)-3-cyclopentylpropan-1-one
CID 146008352
1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
CID 65159863
1-(6-bromonaphthalen-2-yl)-3-cyclopropylpropan-1-one
CID 114978147
1-(4-amino-3-chlorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 116581887
3-cyclopropyl-1-(4-fluorophenyl)propan-1-one
CID 18507946
1-(4-bromo-3-fluorophenyl)-3-cyclopropylpropan-1-one
CID 114978332
1-(4-amino-3-chlorophenyl)oct-7-en-1-one
CID 107010902
3-cyclopropyl-1-(3-iodophenyl)propan-1-one
CID 114978242
(4-amino-3-chlorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 114796674
1-(4-amino-3-chlorophenyl)-2-thiophen-3-ylethanone
CID 116581909
(4-amino-3-chlorophenyl)-(3-propylpyrrolidin-1-yl)methanone
CID 113416770
1-(4-amino-3-chlorophenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 116581836

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one?
The IUPAC name of 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one (CID 116581916) is 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one.
What is the SMILES notation for 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one?
The canonical SMILES for 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one is Nc1ccc(C(=O)CCC2CC2)cc1Cl.
What is the InChIKey of 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one?
The InChIKey is JJJJVASJFFGJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c13-10-7-9(4-5-11(10)14)12(15)6-3-8-1-2-8/h4-5,7-8H,1-3,6,14H2.
What are the key properties of 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one?
1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one has a molecular weight of 223.70 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chlorophenyl)-3-cyclopropylpropan-1-one is sourced from PubChem (CID 116581916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).