N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine

C15H22BrFN2 — CID 107172117

IUPACN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc(F)c(Br)c1)N(C)C1CCCNCC1
InChIInChI=1S/C15H22BrFN2/c1-11(12-5-6-15(17)14(16)10-12)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3
InChIKeyRLGGTODXCHDTRT-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.72
Rot. Bonds3

About N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine

N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine (PubChem CID 107172117) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
PubChem CID107172117
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC NameN-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc(F)c(Br)c1)N(C)C1CCCNCC1
InChIInChI=1S/C15H22BrFN2/c1-11(12-5-6-15(17)14(16)10-12)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3
InChIKeyRLGGTODXCHDTRT-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine
CID 107172110
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-propylpyrrolidin-3-amine
CID 55205536
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
CID 107172067
N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172162
N-[1-(4-bromophenyl)ethyl]-N-methylpiperidin-3-amine
CID 63641916
1-(3-bromo-4-fluorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43266968
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-ethylazetidin-3-amine
CID 66183997
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-(pyrrolidin-2-ylmethyl)propan-2-amine
CID 106603186
N-methyl-N-[1-(2,4,6-trimethylphenyl)ethyl]azepan-4-amine
CID 107172122
N-[(5-chloro-2-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974374
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 61233323
N-[(2-bromo-4-fluorophenyl)methyl]-N-methylazepan-4-amine
CID 104974386

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The IUPAC name of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine (CID 107172117) is N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine is CC(c1ccc(F)c(Br)c1)N(C)C1CCCNCC1.
What is the InChIKey of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine?
The InChIKey is RLGGTODXCHDTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-11(12-5-6-15(17)14(16)10-12)19(2)13-4-3-8-18-9-7-13/h5-6,10-11,13,18H,3-4,7-9H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine?
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine has a molecular weight of 329.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107172117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).