1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine

C17H28ClFN2 — CID 114843325

IUPAC1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C17H28ClFN2/c1-5-14(6-2)21(11-12(3)4)17(10-20)15-9-13(18)7-8-16(15)19/h7-9,12,14,17H,5-6,10-11,20H2,1-4H3
InChIKeyHFXNSTQAXSWTDG-UHFFFAOYSA-N
MW314.88 g/mol
LogP4.63
Rot. Bonds8

About 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine

1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine (PubChem CID 114843325) has the molecular formula C17H28ClFN2 and a molecular weight of 314.88 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
PubChem CID114843325
Molecular FormulaC17H28ClFN2
Molecular Weight314.88 g/mol
Exact Mass314.19
IUPAC Name1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(CN)c1cc(Cl)ccc1F
InChIInChI=1S/C17H28ClFN2/c1-5-14(6-2)21(11-12(3)4)17(10-20)15-9-13(18)7-8-16(15)19/h7-9,12,14,17H,5-6,10-11,20H2,1-4H3
InChIKeyHFXNSTQAXSWTDG-UHFFFAOYSA-N
XLogP4.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842934
N-butan-2-yl-1-(5-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842864
1-(5-chloro-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)ethane-1,2-diamine
CID 114843066
1-(3-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483927
1-(3-chloro-4-methylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 106817491
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(4-chloro-2-fluorophenyl)-N,N-bis(2-methylpropyl)ethane-1,2-diamine
CID 114842933
1-(3,5-dimethylphenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79490465
1-(5-chloro-2-fluorophenyl)-N-ethyl-N-phenylethane-1,2-diamine
CID 114842813
1-(5-methylfuran-2-yl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine
CID 79483187
1-(4-chloro-2-fluorophenyl)-N-methyl-N-(2-methylbutyl)ethane-1,2-diamine
CID 114842869
1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine
CID 79489988

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine (CID 114843325) is 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine is CCC(CC)N(CC(C)C)C(CN)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
The InChIKey is HFXNSTQAXSWTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClFN2/c1-5-14(6-2)21(11-12(3)4)17(10-20)15-9-13(18)7-8-16(15)19/h7-9,12,14,17H,5-6,10-11,20H2,1-4H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine?
1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine has a molecular weight of 314.88 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-N-(2-methylpropyl)-N-pentan-3-ylethane-1,2-diamine is sourced from PubChem (CID 114843325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).