3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine

C13H18BrFN2 — CID 115214310

IUPAC3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
SMILESNC1CC(CNCCc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H18BrFN2/c14-11-1-2-13(15)10(7-11)3-4-17-8-9-5-12(16)6-9/h1-2,7,9,12,17H,3-6,8,16H2
InChIKeyHNPKKAZUNCFJIB-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.46
Rot. Bonds5

About 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine

3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine (PubChem CID 115214310) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
PubChem CID115214310
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine
SMILESNC1CC(CNCCc2cc(Br)ccc2F)C1
InChIInChI=1S/C13H18BrFN2/c14-11-1-2-13(15)10(7-11)3-4-17-8-9-5-12(16)6-9/h1-2,7,9,12,17H,3-6,8,16H2
InChIKeyHNPKKAZUNCFJIB-UHFFFAOYSA-N
XLogP2.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(5-bromo-2-fluorophenyl)ethyl]ethane-1,2-diamine
CID 115195477
2-[2-(5-bromo-2-fluorophenyl)ethylamino]acetamide
CID 20823780
1-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methylpropane-1,2-diamine
CID 115136189
N'-[2-(5-bromo-2-fluorophenyl)ethyl]-N-methylethane-1,2-diamine
CID 115196046
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 115149914
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
2-(5-bromo-2-methylphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 115209713
2-(5-bromo-2-fluorophenyl)-N-(1H-imidazol-2-ylmethyl)ethanamine
CID 119111554
2-[(5-bromo-2-fluorophenyl)methylamino]-N-(cyclopropylmethyl)acetamide
CID 60976730

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine?
The IUPAC name of 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine (CID 115214310) is 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine is NC1CC(CNCCc2cc(Br)ccc2F)C1.
What is the InChIKey of 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine?
The InChIKey is HNPKKAZUNCFJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c14-11-1-2-13(15)10(7-11)3-4-17-8-9-5-12(16)6-9/h1-2,7,9,12,17H,3-6,8,16H2.
What are the key properties of 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine?
3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine has a molecular weight of 301.20 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclobutan-1-amine is sourced from PubChem (CID 115214310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).