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

C16H24F2N2 — CID 62581870

IUPACN-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C16H24F2N2/c1-2-7-19-10-13-4-3-8-20(11-13)12-14-5-6-15(17)9-16(14)18/h5-6,9,13,19H,2-4,7-8,10-12H2,1H3
InChIKeyAVORAJOYGCYBAN-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.18
Rot. Bonds6

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

N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine (PubChem CID 62581870) has the molecular formula C16H24F2N2 and a molecular weight of 282.38 g/mol. Its IUPAC name is N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
PubChem CID62581870
Molecular FormulaC16H24F2N2
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC NameN-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCN(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C16H24F2N2/c1-2-7-19-10-13-4-3-8-20(11-13)12-14-5-6-15(17)9-16(14)18/h5-6,9,13,19H,2-4,7-8,10-12H2,1H3
InChIKeyAVORAJOYGCYBAN-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62581504
N-[[1-[(2,5-difluorophenyl)methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 55235310
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580437
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 114849870
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828
1-[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62512142
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 62582020
N-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methyl]ethanamine
CID 102616382
N-[[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]methyl]propan-1-amine
CID 62582034
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 23723823
N-[[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methylpropan-1-amine
CID 114849868
1-[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-3-yl]-N-methylmethanamine
CID 113499435

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine (CID 62581870) is N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine is CCCNCC1CCCN(Cc2ccc(F)cc2F)C1.
What is the InChIKey of N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine?
The InChIKey is AVORAJOYGCYBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2/c1-2-7-19-10-13-4-3-8-20(11-13)12-14-5-6-15(17)9-16(14)18/h5-6,9,13,19H,2-4,7-8,10-12H2,1H3.
What are the key properties of N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine?
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine has a molecular weight of 282.38 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62581870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).