(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one

C16H25N3O — CID 70544925

IUPAC(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O/c1-12-5-7-13(8-6-12)14(20)11-15(18-10-9-17)19-16(2,3)4/h5-8,11,18-19H,9-10,17H2,1-4H3/b15-11-
InChIKeyRZNNXPXKUXRMMD-PTNGSMBKSA-N
MW275.40 g/mol
LogP1.96
Rot. Bonds6

About (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one

(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one (PubChem CID 70544925) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one
PubChem CID70544925
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1
InChIInChI=1S/C16H25N3O/c1-12-5-7-13(8-6-12)14(20)11-15(18-10-9-17)19-16(2,3)4/h5-8,11,18-19H,9-10,17H2,1-4H3/b15-11-
InChIKeyRZNNXPXKUXRMMD-PTNGSMBKSA-N
XLogP1.96
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.96
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-(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one (CID 70544925) is (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C(/NCCN)NC(C)(C)C)cc1.
What is the InChIKey of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one?
The InChIKey is RZNNXPXKUXRMMD-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H25N3O/c1-12-5-7-13(8-6-12)14(20)11-15(18-10-9-17)19-16(2,3)4/h5-8,11,18-19H,9-10,17H2,1-4H3/b15-11-.
What are the key properties of (Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one?
(Z)-3-(2-aminoethylamino)-3-(tert-butylamino)-1-(4-methylphenyl)prop-2-en-1-one has a molecular weight of 275.40 g/mol, XLogP of 1.96, 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-(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 70544925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).