1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine

C11H17F2N3 — CID 61016451

IUPAC1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
SMILESCN(C)CCCNc1c(F)cc(N)cc1F
InChIInChI=1S/C11H17F2N3/c1-16(2)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,3-5,14H2,1-2H3
InChIKeyLKNROQPTLDLXBE-UHFFFAOYSA-N
MW229.27 g/mol
LogP1.91
Rot. Bonds5

About 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine

1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine (PubChem CID 61016451) has the molecular formula C11H17F2N3 and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
PubChem CID61016451
Molecular FormulaC11H17F2N3
Molecular Weight229.27 g/mol
Exact Mass229.14
IUPAC Name1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine
SMILESCN(C)CCCNc1c(F)cc(N)cc1F
InChIInChI=1S/C11H17F2N3/c1-16(2)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,3-5,14H2,1-2H3
InChIKeyLKNROQPTLDLXBE-UHFFFAOYSA-N
XLogP1.91
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine?
The IUPAC name of 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine (CID 61016451) is 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine is CN(C)CCCNc1c(F)cc(N)cc1F.
What is the InChIKey of 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine?
The InChIKey is LKNROQPTLDLXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3/c1-16(2)5-3-4-15-11-9(12)6-8(14)7-10(11)13/h6-7,15H,3-5,14H2,1-2H3.
What are the key properties of 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine?
1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine has a molecular weight of 229.27 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(dimethylamino)propyl]-2,6-difluorobenzene-1,4-diamine is sourced from PubChem (CID 61016451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).