3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine

C18H23F3N4 — CID 70587710

IUPAC3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine
SMILESCc1cc(C(F)(F)F)c(NCc2ccccc2)c(NCCN(C)C)n1
InChIInChI=1S/C18H23F3N4/c1-13-11-15(18(19,20)21)16(17(24-13)22-9-10-25(2)3)23-12-14-7-5-4-6-8-14/h4-8,11,23H,9-10,12H2,1-3H3,(H,22,24)
InChIKeyGKDGZHKWWVJCTM-UHFFFAOYSA-N
MW352.40 g/mol
LogP3.99
Rot. Bonds7

About 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine

3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine (PubChem CID 70587710) has the molecular formula C18H23F3N4 and a molecular weight of 352.40 g/mol. Its IUPAC name is 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine.

Molecular Properties

Compound Name3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine
PubChem CID70587710
Molecular FormulaC18H23F3N4
Molecular Weight352.40 g/mol
Exact Mass352.19
IUPAC Name3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine
SMILESCc1cc(C(F)(F)F)c(NCc2ccccc2)c(NCCN(C)C)n1
InChIInChI=1S/C18H23F3N4/c1-13-11-15(18(19,20)21)16(17(24-13)22-9-10-25(2)3)23-12-14-7-5-4-6-8-14/h4-8,11,23H,9-10,12H2,1-3H3,(H,22,24)
InChIKeyGKDGZHKWWVJCTM-UHFFFAOYSA-N
XLogP3.99
TPSA40.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine?
The IUPAC name of 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine (CID 70587710) is 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine.
What is the SMILES notation for 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine?
The canonical SMILES for 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine is Cc1cc(C(F)(F)F)c(NCc2ccccc2)c(NCCN(C)C)n1.
What is the InChIKey of 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine?
The InChIKey is GKDGZHKWWVJCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4/c1-13-11-15(18(19,20)21)16(17(24-13)22-9-10-25(2)3)23-12-14-7-5-4-6-8-14/h4-8,11,23H,9-10,12H2,1-3H3,(H,22,24).
What are the key properties of 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine?
3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine has a molecular weight of 352.40 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-methyl-4-(trifluoromethyl)pyridine-2,3-diamine is sourced from PubChem (CID 70587710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).