N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

C16H24F2N2O — CID 79882470

IUPACN-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(OCCCN2CCCC2)c(F)c1
InChIInChI=1S/C16H24F2N2O/c1-2-19-12-13-10-14(17)16(15(18)11-13)21-9-5-8-20-6-3-4-7-20/h10-11,19H,2-9,12H2,1H3
InChIKeyJFRDMHWKSUYJNF-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.94
Rot. Bonds8

About N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine

N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (PubChem CID 79882470) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
PubChem CID79882470
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC NameN-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
SMILESCCNCc1cc(F)c(OCCCN2CCCC2)c(F)c1
InChIInChI=1S/C16H24F2N2O/c1-2-19-12-13-10-14(17)16(15(18)11-13)21-9-5-8-20-6-3-4-7-20/h10-11,19H,2-9,12H2,1H3
InChIKeyJFRDMHWKSUYJNF-UHFFFAOYSA-N
XLogP2.94
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.94
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-heptoxyphenyl)methyl]ethanamine
CID 79892240
N-[[4-(2-butoxyethoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 79891496
N-[[3,5-difluoro-4-[2-(2-methylpropoxy)ethoxy]phenyl]methyl]ethanamine
CID 106450448
N-[(3,5-difluoro-4-pent-3-ynoxyphenyl)methyl]ethanamine
CID 113455301
N-[[3-bromo-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61494105
1-[3-fluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]-N-methylmethanamine
CID 107686584
3-[2,6-difluoro-4-(propylaminomethyl)phenoxy]propan-1-ol
CID 79891940
N-[[5-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 61493816
6-[2,6-difluoro-4-(propylaminomethyl)phenoxy]hexan-1-ol
CID 107702737
N-[[3-fluoro-4-(2-piperidin-1-ylethoxy)phenyl]methyl]propan-1-amine
CID 107687146
2-[4-(ethylaminomethyl)-2,6-difluorophenoxy]-N-methylacetamide
CID 79891352
N-[[2-chloro-6-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine
CID 114319064

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine (CID 79882470) is N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is CCNCc1cc(F)c(OCCCN2CCCC2)c(F)c1.
What is the InChIKey of N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
The InChIKey is JFRDMHWKSUYJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-2-19-12-13-10-14(17)16(15(18)11-13)21-9-5-8-20-6-3-4-7-20/h10-11,19H,2-9,12H2,1H3.
What are the key properties of N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine?
N-[[3,5-difluoro-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine has a molecular weight of 298.38 g/mol, XLogP of 2.94, 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-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 79882470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).