(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane

C15H27N3O — CID 144906249

IUPAC(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane
SMILESCC.CN/C(C)=C(/N)C=O.CNc1cccc(C)c1
InChIInChI=1S/C8H11N.C5H10N2O.C2H6/c1-7-4-3-5-8(6-7)9-2;1-4(7-2)5(6)3-8;1-2/h3-6,9H,1-2H3;3,7H,6H2,1-2H3;1-2H3/b;5-4+;
InChIKeyHFVKYAFARKVXOG-YHVJRZKVSA-N
MW265.40 g/mol
LogP2.66
Rot. Bonds3

About (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane

(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane (PubChem CID 144906249) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane.

Molecular Properties

Compound Name(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane
PubChem CID144906249
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane
SMILESCC.CN/C(C)=C(/N)C=O.CNc1cccc(C)c1
InChIInChI=1S/C8H11N.C5H10N2O.C2H6/c1-7-4-3-5-8(6-7)9-2;1-4(7-2)5(6)3-8;1-2/h3-6,9H,1-2H3;3,7H,6H2,1-2H3;1-2H3/b;5-4+;
InChIKeyHFVKYAFARKVXOG-YHVJRZKVSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N,3-dimethylaniline;methyl formate
CID 143511475
acetaldehyde;N-methyl-3-(3-methylphenyl)aniline
CID 142087034
ethane;3-(methylamino)benzamide
CID 142071023
N-(3-methylphenyl)acetamide
CID 10843
3-(methylamino)benzamide
CID 18727714
ethane;2-(3-methylphenyl)-2-oxoacetaldehyde
CID 90798157
[3-(methylamino)phenyl]urea
CID 23558981
N-ethenyl-3-methylaniline
CID 69480469
2-[(3-methylphenyl)carbamoylamino]acetamide
CID 47122532
N-methyl-3-(3-methylphenyl)sulfanylaniline
CID 117033152
2-(3-methylanilino)-2-sulfanylideneacetamide
CID 17385629
oxaldehydic acid;1,3-xylene
CID 175563573

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane?
The IUPAC name of (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane (CID 144906249) is (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane.
What is the SMILES notation for (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane?
The canonical SMILES for (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane is CC.CN/C(C)=C(/N)C=O.CNc1cccc(C)c1.
What is the InChIKey of (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane?
The InChIKey is HFVKYAFARKVXOG-YHVJRZKVSA-N. The full InChI is InChI=1S/C8H11N.C5H10N2O.C2H6/c1-7-4-3-5-8(6-7)9-2;1-4(7-2)5(6)3-8;1-2/h3-6,9H,1-2H3;3,7H,6H2,1-2H3;1-2H3/b;5-4+;.
What are the key properties of (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane?
(E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane has a molecular weight of 265.40 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(methylamino)but-2-enal;N,3-dimethylaniline;ethane is sourced from PubChem (CID 144906249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).