2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

C12H25F3N4O — CID 103369796

IUPAC2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(C)CC(CN(C)C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-8(2)5-9(7-19(3)4)17-6-10(11(16)18-20)12(13,14)15/h8-10,17,20H,5-7H2,1-4H3,(H2,16,18)
InChIKeyMEEDKPWSKKSESW-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.48
Rot. Bonds8

About 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide

2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (PubChem CID 103369796) has the molecular formula C12H25F3N4O and a molecular weight of 298.35 g/mol. Its IUPAC name is 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
PubChem CID103369796
Molecular FormulaC12H25F3N4O
Molecular Weight298.35 g/mol
Exact Mass298.20
IUPAC Name2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
SMILESCC(C)CC(CN(C)C)NCC(C(N)=NO)C(F)(F)F
InChIInChI=1S/C12H25F3N4O/c1-8(2)5-9(7-19(3)4)17-6-10(11(16)18-20)12(13,14)15/h8-10,17,20H,5-7H2,1-4H3,(H2,16,18)
InChIKeyMEEDKPWSKKSESW-UHFFFAOYSA-N
XLogP1.48
TPSA73.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The IUPAC name of 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide (CID 103369796) is 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is CC(C)CC(CN(C)C)NCC(C(N)=NO)C(F)(F)F.
What is the InChIKey of 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
The InChIKey is MEEDKPWSKKSESW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N4O/c1-8(2)5-9(7-19(3)4)17-6-10(11(16)18-20)12(13,14)15/h8-10,17,20H,5-7H2,1-4H3,(H2,16,18).
What are the key properties of 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide?
2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide has a molecular weight of 298.35 g/mol, XLogP of 1.48, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(dimethylamino)-4-methylpentan-2-yl]amino]methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide is sourced from PubChem (CID 103369796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).