(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal

C12H15NO — CID 129065487

IUPAC(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal
SMILESCN/C(C=O)=C(\C)c1ccc(C)cc1
InChIInChI=1S/C12H15NO/c1-9-4-6-11(7-5-9)10(2)12(8-14)13-3/h4-8,13H,1-3H3/b12-10+
InChIKeyYMCQMLQYTOAKHG-ZRDIBKRKSA-N
MW189.26 g/mol
LogP2.14
Rot. Bonds3

About (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal

(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal (PubChem CID 129065487) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal.

Molecular Properties

Compound Name(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal
PubChem CID129065487
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal
SMILESCN/C(C=O)=C(\C)c1ccc(C)cc1
InChIInChI=1S/C12H15NO/c1-9-4-6-11(7-5-9)10(2)12(8-14)13-3/h4-8,13H,1-3H3/b12-10+
InChIKeyYMCQMLQYTOAKHG-ZRDIBKRKSA-N
XLogP2.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

ethane;1-methyl-4-[3-(4-methylphenyl)but-2-en-2-yl]benzene
CID 91583110
3-chloro-2-methyl-3-(4-methylphenyl)prop-2-enal
CID 3018089
2-[4-(4-methylphenoxy)phenyl]-2-oxoacetaldehyde
CID 153186343
2-methyl-5,5-bis(4-methylphenyl)penta-2,3,4-trienal
CID 101414130
(E)-2-(4-methylphenyl)-3-[(E)-2-(4-methylphenyl)-3-oxoprop-1-enoxy]prop-2-enal
CID 102251676
(E)-2,3-bis(4-methylphenyl)but-2-enoic acid
CID 137447893
1-[(Z)-but-2-en-2-yl]-4-methylbenzene
CID 58843251
1-(4-methylphenyl)ethanone;hydrochloride
CID 172692328
1-but-2-en-2-yl-4-methylbenzene
CID 12583115
4-[(2E,4E)-4-(4-methylphenyl)hexa-2,4-dien-3-yl]phenol
CID 59197895
acetaldehyde;4-methylbenzoic acid
CID 88694515
1,4-dioxane;1-(4-methylphenyl)ethanone;2-(4-methylphenyl)-2-oxoacetaldehyde;hydrate
CID 159029353

Frequently Asked Questions

What is the IUPAC name of (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal?
The IUPAC name of (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal (CID 129065487) is (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal.
What is the SMILES notation for (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal?
The canonical SMILES for (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal is CN/C(C=O)=C(\C)c1ccc(C)cc1.
What is the InChIKey of (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal?
The InChIKey is YMCQMLQYTOAKHG-ZRDIBKRKSA-N. The full InChI is InChI=1S/C12H15NO/c1-9-4-6-11(7-5-9)10(2)12(8-14)13-3/h4-8,13H,1-3H3/b12-10+.
What are the key properties of (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal?
(E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal has a molecular weight of 189.26 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(methylamino)-3-(4-methylphenyl)but-2-enal is sourced from PubChem (CID 129065487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).