N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine

C15H16BrFN2 — CID 66405984

IUPACN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cn2ccc(CNC3CC3)c2)cc1Br
InChIInChI=1S/C15H16BrFN2/c16-14-7-11(1-4-15(14)17)9-19-6-5-12(10-19)8-18-13-2-3-13/h1,4-7,10,13,18H,2-3,8-9H2
InChIKeyBAKVQMKLWMGTKG-UHFFFAOYSA-N
MW323.21 g/mol
LogP3.69
Rot. Bonds5

About N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine

N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine (PubChem CID 66405984) has the molecular formula C15H16BrFN2 and a molecular weight of 323.21 g/mol. Its IUPAC name is N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
PubChem CID66405984
Molecular FormulaC15H16BrFN2
Molecular Weight323.21 g/mol
Exact Mass322.05
IUPAC NameN-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
SMILESFc1ccc(Cn2ccc(CNC3CC3)c2)cc1Br
InChIInChI=1S/C15H16BrFN2/c16-14-7-11(1-4-15(14)17)9-19-6-5-12(10-19)8-18-13-2-3-13/h1,4-7,10,13,18H,2-3,8-9H2
InChIKeyBAKVQMKLWMGTKG-UHFFFAOYSA-N
XLogP3.69
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3,4-difluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 82920458
N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 66406788
N-[[1-[(3-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 66405167
N-[(3-bromo-4-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 28551294
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66405427
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
CID 66404154
N-[[4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 83231219
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylcyclobutan-1-amine
CID 115671512
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 113237893
N-[[1-[(3,4-difluorophenyl)methyl]pyrazol-4-yl]methyl]cyclopropanamine
CID 82930291
1-[(3-bromo-4-fluorophenyl)methyl]-4-cyclopropylpiperazine
CID 47646907
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397492

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine (CID 66405984) is N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine is Fc1ccc(Cn2ccc(CNC3CC3)c2)cc1Br.
What is the InChIKey of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The InChIKey is BAKVQMKLWMGTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2/c16-14-7-11(1-4-15(14)17)9-19-6-5-12(10-19)8-18-13-2-3-13/h1,4-7,10,13,18H,2-3,8-9H2.
What are the key properties of N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
N-[[1-[(3-bromo-4-fluorophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine has a molecular weight of 323.21 g/mol, XLogP of 3.69, 5 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)methyl]pyrrol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66405984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).