ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde

C14H21NO3 — CID 143679518

IUPACethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde
SMILESC=C(NC)C(=O)O.CC.Cc1ccccc1C=O
InChIInChI=1S/C8H8O.C4H7NO2.C2H6/c1-7-4-2-3-5-8(7)6-9;1-3(5-2)4(6)7;1-2/h2-6H,1H3;5H,1H2,2H3,(H,6,7);1-2H3
InChIKeyVKKHUNDCHVLKPD-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.64
Rot. Bonds3

About ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde

ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde (PubChem CID 143679518) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde.

Molecular Properties

Compound Nameethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde
PubChem CID143679518
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde
SMILESC=C(NC)C(=O)O.CC.Cc1ccccc1C=O
InChIInChI=1S/C8H8O.C4H7NO2.C2H6/c1-7-4-2-3-5-8(7)6-9;1-3(5-2)4(6)7;1-2/h2-6H,1H3;5H,1H2,2H3,(H,6,7);1-2H3
InChIKeyVKKHUNDCHVLKPD-UHFFFAOYSA-N
XLogP2.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methylbenzaldehyde;phenol
CID 88733801
ethanol;2-methylbenzaldehyde
CID 161286186
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CID 175445378
(Z)-2-chloro-3-(2-methylphenyl)prop-2-enoic acid
CID 88641659
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
2-methoxy-3-(2-methylphenyl)prop-2-enoic acid
CID 130704139
N-(2-formylphenyl)-2-methylprop-2-enamide
CID 154120209
benzene;ethane;1-methyl-2-(2-methylprop-1-enyl)benzene
CID 144639766
2-methylaniline;2-methylprop-2-enoic acid
CID 175783727
2-formylbenzoic acid;methoxymethane
CID 90858085
ethane;N-(2-formylphenyl)acetamide
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3-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948

Frequently Asked Questions

What is the IUPAC name of ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde?
The IUPAC name of ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde (CID 143679518) is ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde.
What is the SMILES notation for ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde?
The canonical SMILES for ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde is C=C(NC)C(=O)O.CC.Cc1ccccc1C=O.
What is the InChIKey of ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde?
The InChIKey is VKKHUNDCHVLKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O.C4H7NO2.C2H6/c1-7-4-2-3-5-8(7)6-9;1-3(5-2)4(6)7;1-2/h2-6H,1H3;5H,1H2,2H3,(H,6,7);1-2H3.
What are the key properties of ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde?
ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde has a molecular weight of 251.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(methylamino)prop-2-enoic acid;2-methylbenzaldehyde is sourced from PubChem (CID 143679518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).