2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

C15H23Cl2FN2 — CID 63454265

IUPAC2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H23Cl2FN2/c1-9(2)13(8-20(4)5)19-10(3)14-11(16)6-7-12(18)15(14)17/h6-7,9-10,13,19H,8H2,1-5H3
InChIKeyYRIAFFMZULUVJX-UHFFFAOYSA-N
MW321.27 g/mol
LogP4.37
Rot. Bonds6

About 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine

2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (PubChem CID 63454265) has the molecular formula C15H23Cl2FN2 and a molecular weight of 321.27 g/mol. Its IUPAC name is 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
PubChem CID63454265
Molecular FormulaC15H23Cl2FN2
Molecular Weight321.27 g/mol
Exact Mass320.12
IUPAC Name2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
SMILESCC(NC(CN(C)C)C(C)C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H23Cl2FN2/c1-9(2)13(8-20(4)5)19-10(3)14-11(16)6-7-12(18)15(14)17/h6-7,9-10,13,19H,8H2,1-5H3
InChIKeyYRIAFFMZULUVJX-UHFFFAOYSA-N
XLogP4.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.27
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N-dimethylpropane-1,2-diamine
CID 82945746
2-N-[1-(2-chloro-4-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 61476660
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 114415090
1-(2,6-dichloro-3-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 43545128
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-methylsulfinylpropan-2-amine
CID 113424478
1-cyclopropyl-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]propan-2-amine
CID 63989941
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 63478494
2-N-[1-(4-chlorophenyl)propan-2-yl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 103910429
1-N,1-N,3-trimethyl-2-N-(1-phenylethyl)butane-1,2-diamine
CID 54954174
3,5-dichloro-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]aniline
CID 43545046
(1R)-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-pyridin-2-ylethanamine
CID 81402040
2-[1-(2,6-dichloro-3-fluorophenyl)ethylamino]acetic acid
CID 43545181

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine (CID 63454265) is 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is CC(NC(CN(C)C)C(C)C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
The InChIKey is YRIAFFMZULUVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23Cl2FN2/c1-9(2)13(8-20(4)5)19-10(3)14-11(16)6-7-12(18)15(14)17/h6-7,9-10,13,19H,8H2,1-5H3.
What are the key properties of 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine?
2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine has a molecular weight of 321.27 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-1-N,1-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 63454265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).