N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine

C14H17BrFN — CID 114153936

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
SMILESFc1cccc(CNCCC2=CCCC2)c1Br
InChIInChI=1S/C14H17BrFN/c15-14-12(6-3-7-13(14)16)10-17-9-8-11-4-1-2-5-11/h3-4,6-7,17H,1-2,5,8-10H2
InChIKeyXQANDZBJJTZPRE-UHFFFAOYSA-N
MW298.20 g/mol
LogP4.18
Rot. Bonds5

About N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine

N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine (PubChem CID 114153936) has the molecular formula C14H17BrFN and a molecular weight of 298.20 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
PubChem CID114153936
Molecular FormulaC14H17BrFN
Molecular Weight298.20 g/mol
Exact Mass297.05
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine
SMILESFc1cccc(CNCCC2=CCCC2)c1Br
InChIInChI=1S/C14H17BrFN/c15-14-12(6-3-7-13(14)16)10-17-9-8-11-4-1-2-5-11/h3-4,6-7,17H,1-2,5,8-10H2
InChIKeyXQANDZBJJTZPRE-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.20
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 30056275
2-(cyclohexen-1-yl)-N-(naphthalen-1-ylmethyl)ethanamine
CID 17206520
2-(cyclohexen-1-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 17210199
2-(cyclopenten-1-yl)-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)ethanamine
CID 106169188
3-[[2-(cyclopenten-1-yl)ethylamino]methyl]-4-fluorobenzoic acid
CID 106178055
1-(2-bromo-3-fluorophenyl)-3-(cyclohexen-1-yl)propan-2-one
CID 116659615
2-(cyclopenten-1-yl)-N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 106173882
2-(cyclohexen-1-yl)-N-[[3-[[2-(cyclohexen-1-yl)ethylamino]methyl]phenyl]methyl]ethanamine
CID 142601205
2-(cyclopenten-1-yl)-N-[(3-methylphenyl)methyl]ethanamine
CID 115762870
N-[(2-bromo-3-fluorophenyl)methyl]-N'-propan-2-ylpropane-1,3-diamine
CID 113410278
2-[[2-(cyclohexen-1-yl)ethylamino]methyl]benzonitrile
CID 60691473
N-[(2-bromo-3-fluorophenyl)methyl]-2-(oxan-2-yl)ethanamine
CID 114135964

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine (CID 114153936) is N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine is Fc1cccc(CNCCC2=CCCC2)c1Br.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine?
The InChIKey is XQANDZBJJTZPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFN/c15-14-12(6-3-7-13(14)16)10-17-9-8-11-4-1-2-5-11/h3-4,6-7,17H,1-2,5,8-10H2.
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine?
N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine has a molecular weight of 298.20 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-2-(cyclopenten-1-yl)ethanamine is sourced from PubChem (CID 114153936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).