N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine

C16H22BrFN2 — CID 62591864

IUPACN-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(CN2CCC(CNC3CC3)CC2)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c17-16-9-14(18)2-1-13(16)11-20-7-5-12(6-8-20)10-19-15-3-4-15/h1-2,9,12,15,19H,3-8,10-11H2
InChIKeyXQILCWZXHNWCRX-UHFFFAOYSA-N
MW341.27 g/mol
LogP3.55
Rot. Bonds5

About N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine

N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine (PubChem CID 62591864) has the molecular formula C16H22BrFN2 and a molecular weight of 341.27 g/mol. Its IUPAC name is N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
PubChem CID62591864
Molecular FormulaC16H22BrFN2
Molecular Weight341.27 g/mol
Exact Mass340.10
IUPAC NameN-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
SMILESFc1ccc(CN2CCC(CNC3CC3)CC2)c(Br)c1
InChIInChI=1S/C16H22BrFN2/c17-16-9-14(18)2-1-13(16)11-20-7-5-12(6-8-20)10-19-15-3-4-15/h1-2,9,12,15,19H,3-8,10-11H2
InChIKeyXQILCWZXHNWCRX-UHFFFAOYSA-N
XLogP3.55
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]-N-methylmethanamine;hydrochloride
CID 119922355
N-[[1-[(2,4-difluorophenyl)methyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62513970
1-[(2-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388702
N-(cyclopropylmethyl)-1-[(5-fluoro-2-methoxyphenyl)methyl]piperidin-4-amine
CID 81494890
1-[(2-bromo-4-fluorophenyl)methyl]-4-propan-2-ylpiperidine
CID 103501620
1-[(2-bromo-4-fluorophenyl)methyl]pyrrolidine
CID 60711879
1-[(2-bromo-4-fluorophenyl)methyl]azepane
CID 60711853
N-[[1-[(2-bromo-5-fluorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 80552381
N-[[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methyl]cyclopropanamine
CID 62580437
N-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 82919208
N-(cyclopropylmethyl)-1-[(2,4,5-trifluorophenyl)methyl]piperidin-4-amine
CID 104869676
1-[(2-bromo-4-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165132

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine (CID 62591864) is N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine is Fc1ccc(CN2CCC(CNC3CC3)CC2)c(Br)c1.
What is the InChIKey of N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
The InChIKey is XQILCWZXHNWCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2/c17-16-9-14(18)2-1-13(16)11-20-7-5-12(6-8-20)10-19-15-3-4-15/h1-2,9,12,15,19H,3-8,10-11H2.
What are the key properties of N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine?
N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine has a molecular weight of 341.27 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-bromo-4-fluorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine is sourced from PubChem (CID 62591864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).