(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine

C21H25NO4 — CID 6446306

IUPAC(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine
SMILESCC(C)(N)CC(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21N.C4H4O4/c1-17(2,18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJUXRTRPCJGTJGS-WLHGVMLRSA-N
MW355.43 g/mol
LogP3.66
Rot. Bonds6

About (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine

(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine (PubChem CID 6446306) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine
PubChem CID6446306
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine
SMILESCC(C)(N)CC(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H21N.C4H4O4/c1-17(2,18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyJUXRTRPCJGTJGS-WLHGVMLRSA-N
XLogP3.66
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine (CID 6446306) is (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine is CC(C)(N)CC(c1ccccc1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine?
The InChIKey is JUXRTRPCJGTJGS-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H21N.C4H4O4/c1-17(2,18)13-16(14-9-5-3-6-10-14)15-11-7-4-8-12-15;5-3(6)1-2-4(7)8/h3-12,16H,13,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine?
(E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine has a molecular weight of 355.43 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-methyl-4,4-diphenylbutan-2-amine is sourced from PubChem (CID 6446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).