N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

C16H24ClFN2 — CID 114487249

IUPACN-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C16H24ClFN2/c1-13-6-10-20(11-7-13)9-3-8-19-12-14-4-2-5-15(17)16(14)18/h2,4-5,13,19H,3,6-12H2,1H3
InChIKeyTYQDXYBWGFDIHE-UHFFFAOYSA-N
MW298.83 g/mol
LogP3.69
Rot. Bonds6

About N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (PubChem CID 114487249) has the molecular formula C16H24ClFN2 and a molecular weight of 298.83 g/mol. Its IUPAC name is N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
PubChem CID114487249
Molecular FormulaC16H24ClFN2
Molecular Weight298.83 g/mol
Exact Mass298.16
IUPAC NameN-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cccc(Cl)c2F)CC1
InChIInChI=1S/C16H24ClFN2/c1-13-6-10-20(11-7-13)9-3-8-19-12-14-4-2-5-15(17)16(14)18/h2,4-5,13,19H,3,6-12H2,1H3
InChIKeyTYQDXYBWGFDIHE-UHFFFAOYSA-N
XLogP3.69
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 ≤ 53.69
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-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
N-[(2-chloro-3-fluorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 112652039
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679808
N-(1,3-benzodioxol-4-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 43583711
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679783
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
N-[(3-chloro-2-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107096728
3-butoxy-N-[(3-chloro-2-fluorophenyl)methyl]propan-1-amine
CID 115695701
N-[(3-bromo-2-fluorophenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 107951107
4-bromo-N-[(3-chloro-2-fluorophenyl)methyl]butan-1-amine
CID 106844787
1,3-dimethyl-5-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrimidine-2,4-dione
CID 119126550
N-(1-benzothiophen-3-ylmethyl)-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 60705100

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (CID 114487249) is N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is CC1CCN(CCCNCc2cccc(Cl)c2F)CC1.
What is the InChIKey of N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is TYQDXYBWGFDIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2/c1-13-6-10-20(11-7-13)9-3-8-19-12-14-4-2-5-15(17)16(14)18/h2,4-5,13,19H,3,6-12H2,1H3.
What are the key properties of N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 298.83 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 114487249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).