(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride

C15H25Cl2N3O — CID 20521321

IUPAC(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride
SMILESCC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-15(2,3)18-14(17-10-9-16)11-13(19)12-7-5-4-6-8-12;;/h4-8,11,17-18H,9-10,16H2,1-3H3;2*1H/b14-11-;;
InChIKeySCVJZGNTYSPSGG-LVDFRVDWSA-N
MW334.29 g/mol
LogP2.49
Rot. Bonds6

About (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride

(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride (PubChem CID 20521321) has the molecular formula C15H25Cl2N3O and a molecular weight of 334.29 g/mol. Its IUPAC name is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride.

Molecular Properties

Compound Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride
PubChem CID20521321
Molecular FormulaC15H25Cl2N3O
Molecular Weight334.29 g/mol
Exact Mass333.14
IUPAC Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride
SMILESCC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN.Cl.Cl
InChIInChI=1S/C15H23N3O.2ClH/c1-15(2,3)18-14(17-10-9-16)11-13(19)12-7-5-4-6-8-12;;/h4-8,11,17-18H,9-10,16H2,1-3H3;2*1H/b14-11-;;
InChIKeySCVJZGNTYSPSGG-LVDFRVDWSA-N
XLogP2.49
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(2-aminoethylamino)-3-(4-methylphenyl)-1-phenylprop-2-en-1-one
CID 54579039
N-(2-aminoethyl)benzamide;ethane
CID 143976252
N-[2-(2-aminoethylamino)-2-oxoethyl]benzamide;hydrochloride
CID 119384286
2-aminoethylcarbamic acid;toluene
CID 70566419
N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
N-tert-butyl-2-oxo-2-phenylacetamide
CID 10965642
methyl 2-amino-4-oxo-4-phenylbut-2-enoate
CID 85280020
3-hydroxy-1-phenylbut-2-en-1-one;bis((E)-3-hydroxy-1-phenylbut-2-en-1-one);iron
CID 135504737
(Z)-3-amino-1,3-diphenylprop-2-en-1-one
CID 5376383
N-[3-[(N-tert-butyl-N'-methylcarbamimidoyl)amino]propyl]benzamide;hydroiodide
CID 110966053
3-(octylamino)-1-phenylbut-2-en-1-one
CID 68524139
(E)-1,4-diphenyl-3-(propylamino)but-2-en-1-one
CID 11414802

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride?
The IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride (CID 20521321) is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride.
What is the SMILES notation for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride?
The canonical SMILES for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride is CC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN.Cl.Cl.
What is the InChIKey of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride?
The InChIKey is SCVJZGNTYSPSGG-LVDFRVDWSA-N. The full InChI is InChI=1S/C15H23N3O.2ClH/c1-15(2,3)18-14(17-10-9-16)11-13(19)12-7-5-4-6-8-12;;/h4-8,11,17-18H,9-10,16H2,1-3H3;2*1H/b14-11-;;.
What are the key properties of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride?
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride has a molecular weight of 334.29 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one;dihydrochloride is sourced from PubChem (CID 20521321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).