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

C14H22BrFN2 — CID 114059957

IUPAC1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C14H22BrFN2/c1-10(2)6-7-18(3)14(9-17)12-5-4-11(16)8-13(12)15/h4-5,8,10,14H,6-7,9,17H2,1-3H3
InChIKeyLYNWAMWPPHVYKM-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.57
Rot. Bonds6

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

1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine (PubChem CID 114059957) 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-(3-methylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
PubChem CID114059957
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
SMILESCC(C)CCN(C)C(CN)c1ccc(F)cc1Br
InChIInChI=1S/C14H22BrFN2/c1-10(2)6-7-18(3)14(9-17)12-5-4-11(16)8-13(12)15/h4-5,8,10,14H,6-7,9,17H2,1-3H3
InChIKeyLYNWAMWPPHVYKM-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-difluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine
CID 61425409
1-(2-bromo-4-fluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 114059954
1-(2,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271035
N'-[2-amino-1-(2,5-difluorophenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 55226755
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine
CID 66517956
1-(2,4-difluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658297
(1R)-1-(2-bromo-4-fluorophenyl)ethane-1,2-diamine;hydrochloride
CID 171220747
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 114059969
2-(aminomethyl)-1-(2-bromo-4-fluorophenyl)-3-methylbutan-1-ol
CID 65185535
1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
(1S)-1-(2-bromo-4-fluorophenyl)butane-1,4-diamine;hydrochloride
CID 171220750
N-[2-(dimethylamino)ethyl]-1-(4-fluoro-2-methylphenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62134640

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine (CID 114059957) is 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine is CC(C)CCN(C)C(CN)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
The InChIKey is LYNWAMWPPHVYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-10(2)6-7-18(3)14(9-17)12-5-4-11(16)8-13(12)15/h4-5,8,10,14H,6-7,9,17H2,1-3H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine?
1-(2-bromo-4-fluorophenyl)-N-methyl-N-(3-methylbutyl)ethane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.57, 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-(3-methylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 114059957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).