1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid

C17H28N2O4 — CID 46905579

IUPAC1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid
SMILESCNC(CN)C12CC3CC(CC(C3)C1)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H24N2.C4H4O4/c1-15-12(8-14)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6)1-2-4(7)8/h9-12,15H,2-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIBYAELAVTGOFNN-BTJKTKAUSA-N
MW324.42 g/mol
LogP1.46
Rot. Bonds5

About 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid

1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid (PubChem CID 46905579) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid
PubChem CID46905579
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid
SMILESCNC(CN)C12CC3CC(CC(C3)C1)C2.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C13H24N2.C4H4O4/c1-15-12(8-14)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6)1-2-4(7)8/h9-12,15H,2-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIBYAELAVTGOFNN-BTJKTKAUSA-N
XLogP1.46
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.46
H-Bond Donors ≤ 54
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 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid?
The IUPAC name of 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid (CID 46905579) is 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid.
What is the SMILES notation for 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid?
The canonical SMILES for 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid is CNC(CN)C12CC3CC(CC(C3)C1)C2.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid?
The InChIKey is IBYAELAVTGOFNN-BTJKTKAUSA-N. The full InChI is InChI=1S/C13H24N2.C4H4O4/c1-15-12(8-14)13-5-9-2-10(6-13)4-11(3-9)7-13;5-3(6)1-2-4(7)8/h9-12,15H,2-8,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid?
1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid has a molecular weight of 324.42 g/mol, XLogP of 1.46, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-N-methylethane-1,2-diamine;(Z)-but-2-enedioic acid is sourced from PubChem (CID 46905579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).