(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline

C21H26N2O4 — CID 6446931

IUPAC(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCCc2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-19(2)17-10-8-16(9-11-17)14-18-13-12-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-11,18H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKRRLNFNRGYWTRG-WLHGVMLRSA-N
MW370.45 g/mol
LogP2.80
Rot. Bonds8

About (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline

(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline (PubChem CID 6446931) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline
PubChem CID6446931
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline
SMILESCN(C)c1ccc(CNCCc2ccccc2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C17H22N2.C4H4O4/c1-19(2)17-10-8-16(9-11-17)14-18-13-12-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-11,18H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyKRRLNFNRGYWTRG-WLHGVMLRSA-N
XLogP2.80
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline?
The IUPAC name of (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline (CID 6446931) is (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline.
What is the SMILES notation for (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline?
The canonical SMILES for (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline is CN(C)c1ccc(CNCCc2ccccc2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline?
The InChIKey is KRRLNFNRGYWTRG-WLHGVMLRSA-N. The full InChI is InChI=1S/C17H22N2.C4H4O4/c1-19(2)17-10-8-16(9-11-17)14-18-13-12-15-6-4-3-5-7-15;5-3(6)1-2-4(7)8/h3-11,18H,12-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline?
(E)-but-2-enedioic acid;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline has a molecular weight of 370.45 g/mol, XLogP of 2.80, 8 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;N,N-dimethyl-4-[(2-phenylethylamino)methyl]aniline is sourced from PubChem (CID 6446931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).