N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine

C16H23F2NO — CID 114825310

IUPACN-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)C2COC(C)C2)c(F)cc1F
InChIInChI=1S/C16H23F2NO/c1-9(2)19-16(12-6-11(4)20-8-12)13-5-10(3)14(17)7-15(13)18/h5,7,9,11-12,16,19H,6,8H2,1-4H3
InChIKeyWIAVPUUKZBQRAL-UHFFFAOYSA-N
MW283.36 g/mol
LogP3.74
Rot. Bonds4

About N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine

N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine (PubChem CID 114825310) has the molecular formula C16H23F2NO and a molecular weight of 283.36 g/mol. Its IUPAC name is N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine
PubChem CID114825310
Molecular FormulaC16H23F2NO
Molecular Weight283.36 g/mol
Exact Mass283.17
IUPAC NameN-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine
SMILESCc1cc(C(NC(C)C)C2COC(C)C2)c(F)cc1F
InChIInChI=1S/C16H23F2NO/c1-9(2)19-16(12-6-11(4)20-8-12)13-5-10(3)14(17)7-15(13)18/h5,7,9,11-12,16,19H,6,8H2,1-4H3
InChIKeyWIAVPUUKZBQRAL-UHFFFAOYSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluoro-5-methylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114825347
N-methyl-1-(5-methyloxolan-3-yl)-1-(2,4,6-trimethylphenyl)methanamine
CID 114825011
1-(2,4-difluoro-5-methylphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 79724270
N-[2-cyclobutyl-1-(2,4-difluoro-5-methylphenyl)ethyl]propan-2-amine
CID 103163213
N-[2-cyclohexyl-1-(2,4-difluoro-5-methylphenyl)ethyl]propan-2-amine
CID 79726318
1-(2,4-dimethylphenyl)-N-methyl-1-(5-methyloxolan-3-yl)methanamine
CID 114824998
[(3,4-difluorophenyl)-(5-methyloxolan-3-yl)methyl]hydrazine
CID 105305016
N-[(4-fluoro-2,6-dimethylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 106878990
[(2,5-dimethylphenyl)-(5-methyloxolan-3-yl)methyl]hydrazine
CID 105292630
(5-bromo-2-fluorophenyl)-(5-methyloxolan-3-yl)methanol
CID 115820673
4-[(4-bromo-2,5-difluorophenyl)-chloromethyl]-2-methyloxolane
CID 114826991
[(3,5-dimethylphenyl)-(5-methyloxolan-3-yl)methyl]hydrazine
CID 105286824

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine?
The IUPAC name of N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine (CID 114825310) is N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine is Cc1cc(C(NC(C)C)C2COC(C)C2)c(F)cc1F.
What is the InChIKey of N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine?
The InChIKey is WIAVPUUKZBQRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO/c1-9(2)19-16(12-6-11(4)20-8-12)13-5-10(3)14(17)7-15(13)18/h5,7,9,11-12,16,19H,6,8H2,1-4H3.
What are the key properties of N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine?
N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine has a molecular weight of 283.36 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluoro-5-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 114825310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).