1-(3-chlorophenyl)-4-(ethylamino)butan-2-one

C12H16ClNO — CID 116565791

IUPAC1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-2-14-7-6-12(15)9-10-4-3-5-11(13)8-10/h3-5,8,14H,2,6-7,9H2,1H3
InChIKeyHDRCVJIQUJUCKL-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.45
Rot. Bonds6

About 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one

1-(3-chlorophenyl)-4-(ethylamino)butan-2-one (PubChem CID 116565791) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
PubChem CID116565791
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name1-(3-chlorophenyl)-4-(ethylamino)butan-2-one
SMILESCCNCCC(=O)Cc1cccc(Cl)c1
InChIInChI=1S/C12H16ClNO/c1-2-14-7-6-12(15)9-10-4-3-5-11(13)8-10/h3-5,8,14H,2,6-7,9H2,1H3
InChIKeyHDRCVJIQUJUCKL-UHFFFAOYSA-N
XLogP2.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-4-(ethylamino)butan-2-one
CID 116565670
2-(3-chlorophenyl)-N-[2-(ethylamino)ethyl]acetamide;hydrochloride
CID 119509114
4-(ethylamino)-1-(3-methoxyphenyl)butan-2-one
CID 116565758
N-[(3-chlorophenyl)methyl]-N-ethyl-3-(ethylamino)propanamide
CID 55121332
1-(3-chlorophenyl)hex-5-yn-2-one
CID 63656882
6-amino-1-(3-chlorophenyl)hexan-2-one
CID 116571976
1-(3-chlorophenyl)-4-methylhexan-2-one
CID 62621128
1-(3-chlorophenyl)-5-methylsulfonylpentan-2-one
CID 63192015
2-[3-[(3-chlorophenyl)methoxy]phenyl]-N-[2-(ethylamino)ethyl]acetamide
CID 119505661
1-(3-chlorophenyl)propan-2-one
CID 2734097
4-amino-1-(3-chlorophenyl)hexan-2-one
CID 116609053
1-(2-chloro-5-fluorophenyl)-4-(ethylamino)butan-2-one
CID 102622099

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one (CID 116565791) is 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one is CCNCCC(=O)Cc1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one?
The InChIKey is HDRCVJIQUJUCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-2-14-7-6-12(15)9-10-4-3-5-11(13)8-10/h3-5,8,14H,2,6-7,9H2,1H3.
What are the key properties of 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one?
1-(3-chlorophenyl)-4-(ethylamino)butan-2-one has a molecular weight of 225.72 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-(ethylamino)butan-2-one is sourced from PubChem (CID 116565791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).