1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine

C12H18BrFN2O — CID 61427687

IUPAC1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCOCCN(C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H18BrFN2O/c1-16(5-6-17-2)12(8-15)9-3-4-11(14)10(13)7-9/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyCQMAWCLENGAWTH-UHFFFAOYSA-N
MW305.19 g/mol
LogP2.17
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine (PubChem CID 61427687) has the molecular formula C12H18BrFN2O and a molecular weight of 305.19 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
PubChem CID61427687
Molecular FormulaC12H18BrFN2O
Molecular Weight305.19 g/mol
Exact Mass304.06
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
SMILESCOCCN(C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C12H18BrFN2O/c1-16(5-6-17-2)12(8-15)9-3-4-11(14)10(13)7-9/h3-4,7,12H,5-6,8,15H2,1-2H3
InChIKeyCQMAWCLENGAWTH-UHFFFAOYSA-N
XLogP2.17
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
1-(3-bromo-4-methylphenyl)-N-(3-methoxypropyl)-N-methylethane-1,2-diamine
CID 105404971
1-(2-bromo-5-chlorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 66158412
1-(4-chloro-2-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 114842967
1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 55250020
1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
CID 62860214
N-(2-methoxyethyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 61427131
1-(3-bromo-4-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059413
1-(4-ethylphenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427466
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983958
N'-[1-(3-bromo-4-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62915186

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine (CID 61427687) is 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine is COCCN(C)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
The InChIKey is CQMAWCLENGAWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrFN2O/c1-16(5-6-17-2)12(8-15)9-3-4-11(14)10(13)7-9/h3-4,7,12H,5-6,8,15H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine has a molecular weight of 305.19 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 61427687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).