1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine

C13H20BrFN2O — CID 81059193

IUPAC1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
SMILESCCOCCN(C)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O/c1-3-18-7-6-17(2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyQKWIOJLRAFPLCW-UHFFFAOYSA-N
MW319.22 g/mol
LogP2.56
Rot. Bonds7

About 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine

1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine (PubChem CID 81059193) has the molecular formula C13H20BrFN2O and a molecular weight of 319.22 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
PubChem CID81059193
Molecular FormulaC13H20BrFN2O
Molecular Weight319.22 g/mol
Exact Mass318.07
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
SMILESCCOCCN(C)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H20BrFN2O/c1-3-18-7-6-17(2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3
InChIKeyQKWIOJLRAFPLCW-UHFFFAOYSA-N
XLogP2.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757
1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine
CID 54883966
1-(4-bromo-2-fluorophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 43364611
1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
1-(2,5-dimethylphenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81059600
1-(2,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271035
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273506
1-(5-bromo-2-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658204
1-(4-bromo-2-fluorophenyl)-N-cyclopropyl-N-propylethane-1,2-diamine
CID 43270201

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine (CID 81059193) is 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine is CCOCCN(C)C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
The InChIKey is QKWIOJLRAFPLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2O/c1-3-18-7-6-17(2)13(9-16)11-5-4-10(14)8-12(11)15/h4-5,8,13H,3,6-7,9,16H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine?
1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine has a molecular weight of 319.22 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 81059193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).