N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine

C16H24ClFN2 — CID 62582200

IUPACN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H24ClFN2/c1-2-8-19-11-15-5-3-4-9-20(15)12-13-6-7-14(18)10-16(13)17/h6-7,10,15,19H,2-5,8-9,11-12H2,1H3
InChIKeyOYCPICSNULIYBN-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.83
Rot. Bonds6

About N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine

N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine (PubChem CID 62582200) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
PubChem CID62582200
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C16H24ClFN2/c1-2-8-19-11-15-5-3-4-9-20(15)12-13-6-7-14(18)10-16(13)17/h6-7,10,15,19H,2-5,8-9,11-12H2,1H3
InChIKeyOYCPICSNULIYBN-UHFFFAOYSA-N
XLogP3.83
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.83
LogP ≤ 53.83
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-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62580726
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 62582020
N-[[1-[(2-chloro-4-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]ethanamine
CID 62580892
N-[[1-[(4-fluoro-2-methylphenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 114346171
N-[[1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 65318410
N-[[1-[(2-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine
CID 55220491
N-[[1-[(2,6-dichlorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 62581616
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[1-[(5-fluoro-2-methylphenyl)methyl]piperidin-2-yl]methyl]-2-methylpropan-1-amine
CID 105371975
1-[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-2-yl]-N-methylmethanamine
CID 63249454
N-[[1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]methyl]propan-1-amine
CID 82919278
N-[[1-[(4-fluoro-2-methylphenyl)methyl]piperidin-2-yl]methyl]propan-2-amine
CID 114346179

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine (CID 62582200) is N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine is CCCNCC1CCCCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine?
The InChIKey is OYCPICSNULIYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-2-8-19-11-15-5-3-4-9-20(15)12-13-6-7-14(18)10-16(13)17/h6-7,10,15,19H,2-5,8-9,11-12H2,1H3.
What are the key properties of N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine?
N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine has a molecular weight of 298.83 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62582200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).