4-amino-1-(4-chlorophenyl)butane-1,3-dione

C10H10ClNO2 — CID 70490011

IUPAC4-amino-1-(4-chlorophenyl)butane-1,3-dione
SMILESNCC(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c11-8-3-1-7(2-4-8)10(14)5-9(13)6-12/h1-4H,5-6,12H2
InChIKeyKTUFLXLOVFXNTA-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.44
Rot. Bonds4

About 4-amino-1-(4-chlorophenyl)butane-1,3-dione

4-amino-1-(4-chlorophenyl)butane-1,3-dione (PubChem CID 70490011) has the molecular formula C10H10ClNO2 and a molecular weight of 211.65 g/mol. Its IUPAC name is 4-amino-1-(4-chlorophenyl)butane-1,3-dione.

Molecular Properties

Compound Name4-amino-1-(4-chlorophenyl)butane-1,3-dione
PubChem CID70490011
Molecular FormulaC10H10ClNO2
Molecular Weight211.65 g/mol
Exact Mass211.04
IUPAC Name4-amino-1-(4-chlorophenyl)butane-1,3-dione
SMILESNCC(=O)CC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO2/c11-8-3-1-7(2-4-8)10(14)5-9(13)6-12/h1-4H,5-6,12H2
InChIKeyKTUFLXLOVFXNTA-UHFFFAOYSA-N
XLogP1.44
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
2-amino-1-(4-chlorophenyl)ethanone;chlorobenzene
CID 174473009
5-(4-chlorophenyl)-3,5-dioxo-N-phenylpentanamide
CID 45103866
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013
N-(2-aminoethyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119384394
1-[4-(aminomethyl)phenyl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 53407120
1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546
5-(4-chlorophenyl)-5-oxopentanehydrazide
CID 171817093
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
(E)-4-amino-3-(4-chlorophenyl)but-2-enoic acid
CID 6330869
N-(3-aminopropyl)-4-(4-chlorophenyl)-4-oxobutanamide;hydrochloride
CID 119407638
[3-(4-chlorophenyl)-1-ethoxy-3-oxopropylidene]oxidanium
CID 154555757

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-chlorophenyl)butane-1,3-dione?
The IUPAC name of 4-amino-1-(4-chlorophenyl)butane-1,3-dione (CID 70490011) is 4-amino-1-(4-chlorophenyl)butane-1,3-dione.
What is the SMILES notation for 4-amino-1-(4-chlorophenyl)butane-1,3-dione?
The canonical SMILES for 4-amino-1-(4-chlorophenyl)butane-1,3-dione is NCC(=O)CC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1-(4-chlorophenyl)butane-1,3-dione?
The InChIKey is KTUFLXLOVFXNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO2/c11-8-3-1-7(2-4-8)10(14)5-9(13)6-12/h1-4H,5-6,12H2.
What are the key properties of 4-amino-1-(4-chlorophenyl)butane-1,3-dione?
4-amino-1-(4-chlorophenyl)butane-1,3-dione has a molecular weight of 211.65 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-chlorophenyl)butane-1,3-dione is sourced from PubChem (CID 70490011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).