N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride

C15H24Cl2F3N3O2 — CID 18766289

IUPACN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H22F3N3O2.2ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);2*1H
InChIKeyUEPYNZCJAVTAIK-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.93
Rot. Bonds6

About N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride

N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride (PubChem CID 18766289) has the molecular formula C15H24Cl2F3N3O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride.

Molecular Properties

Compound NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
PubChem CID18766289
Molecular FormulaC15H24Cl2F3N3O2
Molecular Weight406.28 g/mol
Exact Mass405.12
IUPAC NameN'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride
SMILESCC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl.Cl
InChIInChI=1S/C15H22F3N3O2.2ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);2*1H
InChIKeyUEPYNZCJAVTAIK-UHFFFAOYSA-N
XLogP2.93
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.93
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The IUPAC name of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride (CID 18766289) is N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride.
What is the SMILES notation for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The canonical SMILES for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride is CC(C)(C)NCC(O)CO/N=C(\N)c1cccc(C(F)(F)F)c1.Cl.Cl.
What is the InChIKey of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
The InChIKey is UEPYNZCJAVTAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2.2ClH/c1-14(2,3)20-8-12(22)9-23-21-13(19)10-5-4-6-11(7-10)15(16,17)18;;/h4-7,12,20,22H,8-9H2,1-3H3,(H2,19,21);2*1H.
What are the key properties of N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride?
N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride has a molecular weight of 406.28 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(trifluoromethyl)benzenecarboximidamide;dihydrochloride is sourced from PubChem (CID 18766289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).