N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine

C16H24F2N2 — CID 63076783

IUPACN-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(N2CCCC2CC)c(F)c1
InChIInChI=1S/C16H24F2N2/c1-3-7-19-11-12-9-14(17)16(15(18)10-12)20-8-5-6-13(20)4-2/h9-10,13,19H,3-8,11H2,1-2H3
InChIKeyWISVPWBNFPCBSN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.84
Rot. Bonds6

About N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine

N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine (PubChem CID 63076783) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
PubChem CID63076783
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(F)c(N2CCCC2CC)c(F)c1
InChIInChI=1S/C16H24F2N2/c1-3-7-19-11-12-9-14(17)16(15(18)10-12)20-8-5-6-13(20)4-2/h9-10,13,19H,3-8,11H2,1-2H3
InChIKeyWISVPWBNFPCBSN-UHFFFAOYSA-N
XLogP3.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-ethylazepan-1-yl)-3,5-difluorophenyl]methyl]ethanamine
CID 104690768
N-[[4-(2-ethylpiperidin-1-yl)-3-fluorophenyl]methyl]propan-1-amine
CID 43281717
2-ethyl-1-(2,4,6-trifluorophenyl)pyrrolidine
CID 154695193
1-[4-(bromomethyl)-2,6-difluorophenyl]-2-ethylpiperidine
CID 107079893
[1-[2,6-difluoro-4-[(propan-2-ylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 63076607
[1-[2,6-difluoro-4-(propylaminomethyl)phenyl]piperidin-4-yl]methanol
CID 63052099
1-[2,6-difluoro-4-(propylaminomethyl)phenyl]-3-methylpiperidin-4-ol
CID 114679353
N-[(4-cyclohexylsulfanyl-3,5-difluorophenyl)methyl]propan-1-amine
CID 63807884
N-[[3,5-difluoro-4-(2-methylpiperidin-1-yl)phenyl]methyl]-2-methoxyethanamine
CID 63059606
N-[[2-(2-ethylpyrrolidin-1-yl)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
CID 105388708
N-[[3-chloro-4-(2-ethylazepan-1-yl)phenyl]methyl]propan-1-amine
CID 104690830
N-[[4-bromo-2-(2-ethylpyrrolidin-1-yl)phenyl]methyl]propan-1-amine
CID 54885884

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine (CID 63076783) is N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine is CCCNCc1cc(F)c(N2CCCC2CC)c(F)c1.
What is the InChIKey of N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine?
The InChIKey is WISVPWBNFPCBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-3-7-19-11-12-9-14(17)16(15(18)10-12)20-8-5-6-13(20)4-2/h9-10,13,19H,3-8,11H2,1-2H3.
What are the key properties of N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine?
N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine has a molecular weight of 282.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-ethylpyrrolidin-1-yl)-3,5-difluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63076783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).