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

C16H25BrFN3 — CID 81296835

IUPACN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFN3/c1-13(15-12-14(17)4-5-16(15)18)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyGOEFSHLFHVAGGV-UHFFFAOYSA-N
MW358.30 g/mol
LogP2.88
Rot. Bonds6

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

N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 81296835) has the molecular formula C16H25BrFN3 and a molecular weight of 358.30 g/mol. Its IUPAC name is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID81296835
Molecular FormulaC16H25BrFN3
Molecular Weight358.30 g/mol
Exact Mass357.12
IUPAC NameN-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCC(NCCCN1CCN(C)CC1)c1cc(Br)ccc1F
InChIInChI=1S/C16H25BrFN3/c1-13(15-12-14(17)4-5-16(15)18)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3
InChIKeyGOEFSHLFHVAGGV-UHFFFAOYSA-N
XLogP2.88
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-fluorophenyl)-N-[2-(4-methylpiperidin-1-yl)ethyl]ethanamine
CID 82963871
N-[1-(2,5-difluorophenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43203819
N-[1-(2-chloro-4-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 43768220
N-[1-(5-bromo-2-fluorophenyl)ethyl]-7-methyloctan-1-amine
CID 82962730
N-[1-(5-bromo-2-fluorophenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115721526
N-[2-[1-(5-bromo-2-fluorophenyl)ethylamino]ethyl]methanesulfonamide
CID 81333212
3-[1-(5-bromo-2-fluorophenyl)ethylamino]propanenitrile
CID 82963033
N-[1-(4-bromo-2-chlorophenyl)ethyl]-3-morpholin-4-ylpropan-1-amine
CID 82773805
1-(5-bromo-2-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]ethanamine
CID 82961644
1-(2,5-difluorophenyl)-N-(2-pyrrolidin-1-ylethyl)ethanamine
CID 43203398
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
N-[1-(2,3-dichlorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 103776344

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 81296835) is N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CC(NCCCN1CCN(C)CC1)c1cc(Br)ccc1F.
What is the InChIKey of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is GOEFSHLFHVAGGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrFN3/c1-13(15-12-14(17)4-5-16(15)18)19-6-3-7-21-10-8-20(2)9-11-21/h4-5,12-13,19H,3,6-11H2,1-2H3.
What are the key properties of N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 358.30 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-bromo-2-fluorophenyl)ethyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 81296835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).