N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine

C16H25F2NO2 — CID 103032859

IUPACN-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCC(C)(C)OC)c(F)c1
InChIInChI=1S/C16H25F2NO2/c1-5-7-19-11-12-9-13(17)15(14(18)10-12)21-8-6-16(2,3)20-4/h9-10,19H,5-8,11H2,1-4H3
InChIKeyQZMKQGQKNXBHON-UHFFFAOYSA-N
MW301.38 g/mol
LogP3.66
Rot. Bonds9

About N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine

N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (PubChem CID 103032859) has the molecular formula C16H25F2NO2 and a molecular weight of 301.38 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
PubChem CID103032859
Molecular FormulaC16H25F2NO2
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC NameN-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(OCCC(C)(C)OC)c(F)c1
InChIInChI=1S/C16H25F2NO2/c1-5-7-19-11-12-9-13(17)15(14(18)10-12)21-8-6-16(2,3)20-4/h9-10,19H,5-8,11H2,1-4H3
InChIKeyQZMKQGQKNXBHON-UHFFFAOYSA-N
XLogP3.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 53.66
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-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-1-amine
CID 115513284
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
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
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[(3,5-difluoro-4-pentoxyphenyl)methyl]-2-methoxyethanamine
CID 79891677
N-[[4-(2,2-difluoroethoxy)-3,5-difluorophenyl]methyl]propan-1-amine
CID 79891944
N-[(3,5-difluoro-4-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 79892254
1-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-2,3-dimethylbutan-2-ol
CID 114492193
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 79882732
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
N-[[3,5-dimethyl-4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553318

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine (CID 103032859) is N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(OCCC(C)(C)OC)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
The InChIKey is QZMKQGQKNXBHON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F2NO2/c1-5-7-19-11-12-9-13(17)15(14(18)10-12)21-8-6-16(2,3)20-4/h9-10,19H,5-8,11H2,1-4H3.
What are the key properties of N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine?
N-[[3,5-difluoro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine has a molecular weight of 301.38 g/mol, XLogP of 3.66, 9 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-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 103032859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).