N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine

C13H20ClFN2 — CID 114842864

IUPACN-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCCC(C)N(C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C13H20ClFN2/c1-4-9(2)17(3)13(8-16)11-7-10(14)5-6-12(11)15/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyWYTGLCIZCOMULB-UHFFFAOYSA-N
MW258.77 g/mol
LogP3.21
Rot. Bonds5

About N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine

N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 114842864) has the molecular formula C13H20ClFN2 and a molecular weight of 258.77 g/mol. Its IUPAC name is N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
PubChem CID114842864
Molecular FormulaC13H20ClFN2
Molecular Weight258.77 g/mol
Exact Mass258.13
IUPAC NameN-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
SMILESCCC(C)N(C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C13H20ClFN2/c1-4-9(2)17(3)13(8-16)11-7-10(14)5-6-12(11)15/h5-7,9,13H,4,8,16H2,1-3H3
InChIKeyWYTGLCIZCOMULB-UHFFFAOYSA-N
XLogP3.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 114843325
1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757
1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 114843066
1-(5-chloro-2-fluorophenyl)-N-ethyl-N-phenylethane-1,2-diamine
CID 114842813
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 114842869
1-(5-chloro-2-fluorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 114842940
1-(4-chloro-2-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 114842824
N-butan-2-yl-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 43272751
1-(5-chloro-2-fluorophenyl)-1-N,1-N-dimethylpentane-1,4-diamine
CID 116905600
2-(5-chloro-2-fluorophenyl)-2-(dimethylamino)ethanethiol
CID 116908834

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine (CID 114842864) is N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine is CCC(C)N(C)C(CN)c1cc(Cl)ccc1F.
What is the InChIKey of N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is WYTGLCIZCOMULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2/c1-4-9(2)17(3)13(8-16)11-7-10(14)5-6-12(11)15/h5-7,9,13H,4,8,16H2,1-3H3.
What are the key properties of N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine?
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 258.77 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 114842864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).