methanol;4-(methylamino)benzaldehyde;prop-2-enal

C12H17NO3 — CID 153387610

IUPACmethanol;4-(methylamino)benzaldehyde;prop-2-enal
SMILESC=CC=O.CNc1ccc(C=O)cc1.CO
InChIInChI=1S/C8H9NO.C3H4O.CH4O/c1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;1-2/h2-6,9H,1H3;2-3H,1H2;2H,1H3
InChIKeyLJQFSDUJTJUDGE-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.52
Rot. Bonds3

About methanol;4-(methylamino)benzaldehyde;prop-2-enal

methanol;4-(methylamino)benzaldehyde;prop-2-enal (PubChem CID 153387610) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methanol;4-(methylamino)benzaldehyde;prop-2-enal.

Molecular Properties

Compound Namemethanol;4-(methylamino)benzaldehyde;prop-2-enal
PubChem CID153387610
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethanol;4-(methylamino)benzaldehyde;prop-2-enal
SMILESC=CC=O.CNc1ccc(C=O)cc1.CO
InChIInChI=1S/C8H9NO.C3H4O.CH4O/c1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;1-2/h2-6,9H,1H3;2-3H,1H2;2H,1H3
InChIKeyLJQFSDUJTJUDGE-UHFFFAOYSA-N
XLogP1.52
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.52
H-Bond Donors ≤ 52
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

ethane;4-(methylamino)benzaldehyde
CID 90757327
ethane;4-ethenylbenzaldehyde;methanol
CID 145257889
N-methyl-4-[(E)-pent-3-enyl]aniline;prop-2-enal
CID 142281771
N-methyl-4-(2-methylprop-1-enyl)aniline
CID 54423846
4-(prop-2-enylamino)benzaldehyde
CID 13020046
benzaldehyde;N-(4-formylphenyl)acetamide;N-methylmethanamine
CID 87691755
N-(4-formylphenyl)but-3-enamide
CID 142510252
N-(4-formylphenyl)formamide
CID 15314216
4-(hydroperoxyamino)benzaldehyde
CID 20722953
4-[(Z)-1-amino-2-hydrazinylethenyl]-N-methylaniline;benzaldehyde;ethane
CID 142476509
4-[[hydroxy(methoxy)methyl]amino]benzaldehyde
CID 145005218
ethane;4-[(3E)-hexa-1,3,5-trien-3-yl]benzaldehyde
CID 142005838

Frequently Asked Questions

What is the IUPAC name of methanol;4-(methylamino)benzaldehyde;prop-2-enal?
The IUPAC name of methanol;4-(methylamino)benzaldehyde;prop-2-enal (CID 153387610) is methanol;4-(methylamino)benzaldehyde;prop-2-enal.
What is the SMILES notation for methanol;4-(methylamino)benzaldehyde;prop-2-enal?
The canonical SMILES for methanol;4-(methylamino)benzaldehyde;prop-2-enal is C=CC=O.CNc1ccc(C=O)cc1.CO.
What is the InChIKey of methanol;4-(methylamino)benzaldehyde;prop-2-enal?
The InChIKey is LJQFSDUJTJUDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO.C3H4O.CH4O/c1-9-8-4-2-7(6-10)3-5-8;1-2-3-4;1-2/h2-6,9H,1H3;2-3H,1H2;2H,1H3.
What are the key properties of methanol;4-(methylamino)benzaldehyde;prop-2-enal?
methanol;4-(methylamino)benzaldehyde;prop-2-enal has a molecular weight of 223.27 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-(methylamino)benzaldehyde;prop-2-enal is sourced from PubChem (CID 153387610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).