N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

C16H24BrFN2 — CID 28679783

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H24BrFN2/c1-13-5-9-20(10-6-13)8-2-7-19-12-14-11-15(17)3-4-16(14)18/h3-4,11,13,19H,2,5-10,12H2,1H3
InChIKeyILODJOQGENKWBX-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.80
Rot. Bonds6

About N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine

N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (PubChem CID 28679783) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
PubChem CID28679783
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
SMILESCC1CCN(CCCNCc2cc(Br)ccc2F)CC1
InChIInChI=1S/C16H24BrFN2/c1-13-5-9-20(10-6-13)8-2-7-19-12-14-11-15(17)3-4-16(14)18/h3-4,11,13,19H,2,5-10,12H2,1H3
InChIKeyILODJOQGENKWBX-UHFFFAOYSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.80
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

1-[3-[(5-bromo-2-fluorophenyl)methylamino]propyl]piperidin-4-ol
CID 110906464
4-chloro-2-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 28679958
N-[(2,6-difluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679814
N-[(3-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 114487249
2,6-difluoro-4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]phenol
CID 79832437
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559
N-[(2-bromo-5-fluorophenyl)methyl]-2-(4-methylpiperidin-1-yl)ethanamine
CID 103866095
N-[(3-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine
CID 28679808
1-(5-bromo-2-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]ethanamine
CID 82963871
1-[3-(4-bromo-2-fluorophenoxy)propyl]-4-methylpiperidine
CID 91800441
1,3-dimethyl-5-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]pyrimidine-2,4-dione
CID 119126550
N-[(2,4-dibromophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 107938811

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine (CID 28679783) is N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is CC1CCN(CCCNCc2cc(Br)ccc2F)CC1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
The InChIKey is ILODJOQGENKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-13-5-9-20(10-6-13)8-2-7-19-12-14-11-15(17)3-4-16(14)18/h3-4,11,13,19H,2,5-10,12H2,1H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine?
N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine has a molecular weight of 343.28 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)propan-1-amine is sourced from PubChem (CID 28679783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).