1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine

C14H22BrFN2 — CID 63983958

IUPAC1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(C)(C)N(C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2/c1-5-14(2,3)18(4)13(9-17)10-6-7-12(16)11(15)8-10/h6-8,13H,5,9,17H2,1-4H3
InChIKeyKBOWHMCFDCNYJU-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine (PubChem CID 63983958) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
PubChem CID63983958
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
SMILESCCC(C)(C)N(C)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H22BrFN2/c1-5-14(2,3)18(4)13(9-17)10-6-7-12(16)11(15)8-10/h6-8,13H,5,9,17H2,1-4H3
InChIKeyKBOWHMCFDCNYJU-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoro-4-methylphenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983968
1-(2,5-difluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63981615
1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
1-(4-methoxy-3-methylphenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983095
1-(3-bromo-4-fluorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43266968
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
1-(4,5-dibromofuran-2-yl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63982675
1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 63465037
N-methyl-N-(2-methylbutan-2-yl)-1-(2-methylquinolin-6-yl)ethane-1,2-diamine
CID 105378810
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine (CID 63983958) is 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine is CCC(C)(C)N(C)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine?
The InChIKey is KBOWHMCFDCNYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-5-14(2,3)18(4)13(9-17)10-6-7-12(16)11(15)8-10/h6-8,13H,5,9,17H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 63983958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).