N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine

C16H23F2NO2 — CID 79882719

IUPACN-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCC2CCCO2)c(F)c1
InChIInChI=1S/C16H23F2NO2/c1-2-6-19-11-12-9-14(17)16(15(18)10-12)21-8-5-13-4-3-7-20-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyUNLAANRZXNJVSY-UHFFFAOYSA-N
MW299.36 g/mol
LogP3.41
Rot. Bonds8

About N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine (PubChem CID 79882719) has the molecular formula C16H23F2NO2 and a molecular weight of 299.36 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine
PubChem CID79882719
Molecular FormulaC16H23F2NO2
Molecular Weight299.36 g/mol
Exact Mass299.17
IUPAC NameN-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCC2CCCO2)c(F)c1
InChIInChI=1S/C16H23F2NO2/c1-2-6-19-11-12-9-14(17)16(15(18)10-12)21-8-5-13-4-3-7-20-13/h9-10,13,19H,2-8,11H2,1H3
InChIKeyUNLAANRZXNJVSY-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.36
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-difluoro-4-(oxolan-2-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 106496601
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3,5-difluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
3,5-difluoro-4-[3-(oxolan-2-yl)propoxy]benzaldehyde
CID 79891317
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032859
2-fluoro-4-[[2-(oxolan-2-yl)ethylamino]methyl]aniline
CID 55159271
N-[[2-(oxolan-2-ylmethyl)pyrimidin-5-yl]methyl]propan-1-amine
CID 62756957
N-[[3,5-difluoro-4-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-1-amine
CID 116615145
methyl 3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propanoate
CID 79892021
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine (CID 79882719) is N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCCC2CCCO2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
The InChIKey is UNLAANRZXNJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2NO2/c1-2-6-19-11-12-9-14(17)16(15(18)10-12)21-8-5-13-4-3-7-20-13/h9-10,13,19H,2-8,11H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine has a molecular weight of 299.36 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[2-(oxolan-2-yl)ethoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 79882719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).