1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine

C14H22BrFN2 — CID 114059954

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
SMILESCCCC(C)N(C)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C14H22BrFN2/c1-4-5-10(2)18(3)14(9-17)12-7-6-11(16)8-13(12)15/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyVERSCRYLSJQONG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.71
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine

1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine (PubChem CID 114059954) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
PubChem CID114059954
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
SMILESCCCC(C)N(C)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C14H22BrFN2/c1-4-5-10(2)18(3)14(9-17)12-7-6-11(16)8-13(12)15/h6-8,10,14H,4-5,9,17H2,1-3H3
InChIKeyVERSCRYLSJQONG-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 114059957
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571921
1-(3,4-difluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571841
(1S)-1-(2-bromo-4-fluorophenyl)butan-1-ol
CID 103920530
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 114059969
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
1-(2,4-difluorophenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570816
(1R)-1-(2-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171201221
1-(2-bromo-4-fluorophenyl)hexan-1-ol
CID 115784379
1-[4-(difluoromethyl)phenyl]-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 115524252
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine (CID 114059954) is 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine is CCCC(C)N(C)C(CN)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The InChIKey is VERSCRYLSJQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-4-5-10(2)18(3)14(9-17)12-7-6-11(16)8-13(12)15/h6-8,10,14H,4-5,9,17H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine is sourced from PubChem (CID 114059954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).