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

C15H23N3O — CID 20521322

IUPAC(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN
InChIInChI=1S/C15H23N3O/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/b14-11-
InChIKeyDHMNMWQORDXDKS-KAMYIIQDSA-N
MW261.37 g/mol
LogP1.65
Rot. Bonds6

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

(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one (PubChem CID 20521322) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one
PubChem CID20521322
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one
SMILESCC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN
InChIInChI=1S/C15H23N3O/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/b14-11-
InChIKeyDHMNMWQORDXDKS-KAMYIIQDSA-N
XLogP1.65
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one (CID 20521322) is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one is CC(C)(C)N/C(=C\C(=O)c1ccccc1)NCCN.
What is the InChIKey of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one?
The InChIKey is DHMNMWQORDXDKS-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H23N3O/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/b14-11-.
What are the key properties of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one?
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-phenylprop-2-en-1-one has a molecular weight of 261.37 g/mol, XLogP of 1.65, 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 is sourced from PubChem (CID 20521322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).