1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine

C14H22BrFN2 — CID 43273506

IUPAC1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCCN(CC(C)C)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C14H22BrFN2/c1-4-18(9-10(2)3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3
InChIKeyLKOCZBXIORMGGI-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.57
Rot. Bonds6

About 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine

1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine (PubChem CID 43273506) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
PubChem CID43273506
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
SMILESCCN(CC(C)C)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C14H22BrFN2/c1-4-18(9-10(2)3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3
InChIKeyLKOCZBXIORMGGI-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-(5-bromo-2-methoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273515
1-(5-bromo-2-fluorophenyl)-N-ethyl-N-(2-ethylbutyl)ethane-1,2-diamine
CID 63472138
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757
1-(4-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842933
N-ethyl-1-(4-fluoro-2-methylphenyl)-N-(2-methylpropyl)ethane-1,2-diamine
CID 62134123
1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
3-(4-bromo-2-fluorophenyl)butan-1-amine
CID 117367048
N-benzyl-1-(5-bromo-2-fluorophenyl)-N-ethylethane-1,2-diamine
CID 43126076
1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81059193
1-(4-bromo-2-fluorophenyl)-N-cyclopropyl-N-propylethane-1,2-diamine
CID 43270201
1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
N,N-diethyl-1-(2,4,5-trifluorophenyl)ethane-1,2-diamine
CID 114058018

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine (CID 43273506) is 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine is CCN(CC(C)C)C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine?
The InChIKey is LKOCZBXIORMGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-4-18(9-10(2)3)14(8-17)12-6-5-11(15)7-13(12)16/h5-7,10,14H,4,8-9,17H2,1-3H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine?
1-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)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-(4-bromo-2-fluorophenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 43273506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).