1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one

C14H17Cl2NO2 — CID 116609950

IUPAC1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
SMILESNc1c(Cl)cc(C(=O)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C14H17Cl2NO2/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10H,1-6,17H2
InChIKeyCVWNEZUKSDONNS-UHFFFAOYSA-N
MW302.20 g/mol
LogP4.11
Rot. Bonds5

About 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one

1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one (PubChem CID 116609950) has the molecular formula C14H17Cl2NO2 and a molecular weight of 302.20 g/mol. Its IUPAC name is 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one.

Molecular Properties

Compound Name1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
PubChem CID116609950
Molecular FormulaC14H17Cl2NO2
Molecular Weight302.20 g/mol
Exact Mass301.06
IUPAC Name1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one
SMILESNc1c(Cl)cc(C(=O)CCCC2CCCO2)cc1Cl
InChIInChI=1S/C14H17Cl2NO2/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10H,1-6,17H2
InChIKeyCVWNEZUKSDONNS-UHFFFAOYSA-N
XLogP4.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.20
LogP ≤ 54.11
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

1-(3-chloro-4-methylphenyl)-4-(oxolan-2-yl)butan-1-one
CID 114976767
1-(3,4-dichlorophenyl)-3-(oxolan-2-yl)propan-1-one
CID 65155022
1-(2-aminophenyl)-4-(oxolan-2-yl)butan-1-one
CID 65166956
1-(2-chlorofuran-3-yl)-4-(oxolan-2-yl)butan-1-one
CID 106691075
1-(3,4-dichlorophenyl)-5-(oxolan-2-yl)pentan-2-one
CID 65167105
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403
1-(3-methoxyphenyl)-4-(oxolan-2-yl)butan-1-one
CID 65167309
3-(oxolan-2-yl)-1-(2,3,4,6-tetrachlorophenyl)propan-1-one
CID 105349439
1-(4-amino-3-chlorophenyl)-2-(oxolan-2-yl)ethanone
CID 65159863
4-(oxolan-2-yl)-1-quinolin-6-ylbutan-1-one
CID 65167269
1-[5-(aminomethyl)furan-2-yl]-4-(oxolan-2-yl)butan-1-one
CID 116590164
5-(oxolan-2-yl)pentanamide
CID 67128385

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one?
The IUPAC name of 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one (CID 116609950) is 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one.
What is the SMILES notation for 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one?
The canonical SMILES for 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one is Nc1c(Cl)cc(C(=O)CCCC2CCCO2)cc1Cl.
What is the InChIKey of 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one?
The InChIKey is CVWNEZUKSDONNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2NO2/c15-11-7-9(8-12(16)14(11)17)13(18)5-1-3-10-4-2-6-19-10/h7-8,10H,1-6,17H2.
What are the key properties of 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one?
1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one has a molecular weight of 302.20 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-dichlorophenyl)-4-(oxolan-2-yl)butan-1-one is sourced from PubChem (CID 116609950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).