N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine

C16H23ClFNO — CID 115840490

IUPACN-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)C1CCC(C)O1
InChIInChI=1S/C16H23ClFNO/c1-3-8-19-15(16-7-4-11(2)20-16)9-12-5-6-13(18)10-14(12)17/h5-6,10-11,15-16,19H,3-4,7-9H2,1-2H3
InChIKeyFBJYORJRDSXZMD-UHFFFAOYSA-N
MW299.82 g/mol
LogP3.96
Rot. Bonds6

About N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine

N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine (PubChem CID 115840490) has the molecular formula C16H23ClFNO and a molecular weight of 299.82 g/mol. Its IUPAC name is N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
PubChem CID115840490
Molecular FormulaC16H23ClFNO
Molecular Weight299.82 g/mol
Exact Mass299.15
IUPAC NameN-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Cl)C1CCC(C)O1
InChIInChI=1S/C16H23ClFNO/c1-3-8-19-15(16-7-4-11(2)20-16)9-12-5-6-13(18)10-14(12)17/h5-6,10-11,15-16,19H,3-4,7-9H2,1-2H3
InChIKeyFBJYORJRDSXZMD-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(2-chloro-4-fluorophenyl)-1-cyclopropylethyl]propan-1-amine
CID 55095503
N-[2-(2-chloro-4-fluorophenyl)-1-(2-methylcyclopentyl)ethyl]propan-1-amine
CID 107188252
N-[2-(2-chloro-4-fluorophenyl)-1-cycloheptylethyl]propan-1-amine
CID 65399267
2-(2,4-dichlorophenyl)-N-ethyl-1-(5-methyloxolan-2-yl)ethanamine
CID 115840073
N-[2-(2-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352793
N-[1-(7-bicyclo[4.1.0]heptanyl)-2-(2-chloro-4-fluorophenyl)ethyl]propan-1-amine
CID 115840407
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(5-methyloxolan-2-yl)ethanamine
CID 106866357
N-[1-(5-methyloxolan-2-yl)-2-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 115844239
N-[2-(2-chloro-4-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethyl]propan-1-amine
CID 115337034
N-[2-(4-iodophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine
CID 115864188
N-[(3-fluorophenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 115791948
1-(5-methyloxolan-2-yl)-N-propylpropan-1-amine
CID 114979569

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine (CID 115840490) is N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1Cl)C1CCC(C)O1.
What is the InChIKey of N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine?
The InChIKey is FBJYORJRDSXZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO/c1-3-8-19-15(16-7-4-11(2)20-16)9-12-5-6-13(18)10-14(12)17/h5-6,10-11,15-16,19H,3-4,7-9H2,1-2H3.
What are the key properties of N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine?
N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine has a molecular weight of 299.82 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chloro-4-fluorophenyl)-1-(5-methyloxolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115840490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).