(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine

C19H25NO5 — CID 6446883

IUPAC(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine
SMILESCNCOCc1c2c(cc3c1CCC3)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21NO.C4H4O4/c1-16-10-17-9-15-13-6-2-4-11(13)8-12-5-3-7-14(12)15;5-3(6)1-2-4(7)8/h8,16H,2-7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySQLUBVSEDIBNOH-WLHGVMLRSA-N
MW347.41 g/mol
LogP2.07
Rot. Bonds6

About (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine

(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine (PubChem CID 6446883) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine
PubChem CID6446883
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine
SMILESCNCOCc1c2c(cc3c1CCC3)CCC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H21NO.C4H4O4/c1-16-10-17-9-15-13-6-2-4-11(13)8-12-5-3-7-14(12)15;5-3(6)1-2-4(7)8/h8,16H,2-7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeySQLUBVSEDIBNOH-WLHGVMLRSA-N
XLogP2.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine?
The IUPAC name of (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine (CID 6446883) is (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine?
The canonical SMILES for (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine is CNCOCc1c2c(cc3c1CCC3)CCC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine?
The InChIKey is SQLUBVSEDIBNOH-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H21NO.C4H4O4/c1-16-10-17-9-15-13-6-2-4-11(13)8-12-5-3-7-14(12)15;5-3(6)1-2-4(7)8/h8,16H,2-7,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine?
(E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine has a molecular weight of 347.41 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylmethoxy)-N-methylmethanamine is sourced from PubChem (CID 6446883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).