methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal

C16H23NO3 — CID 142985170

IUPACmethanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal
SMILESC/C=C(\NC[C@H](C=O)CC)C(=O)c1ccccc1.CO
InChIInChI=1S/C15H19NO2.CH4O/c1-3-12(11-17)10-16-14(4-2)15(18)13-8-6-5-7-9-13;1-2/h4-9,11-12,16H,3,10H2,1-2H3;2H,1H3/b14-4-;/t12-;/m1./s1
InChIKeySLDCINOHNJXAJW-XHRWELKBSA-N
MW277.36 g/mol
LogP2.20
Rot. Bonds7

About methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal

methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal (PubChem CID 142985170) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal.

Molecular Properties

Compound Namemethanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal
PubChem CID142985170
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal
SMILESC/C=C(\NC[C@H](C=O)CC)C(=O)c1ccccc1.CO
InChIInChI=1S/C15H19NO2.CH4O/c1-3-12(11-17)10-16-14(4-2)15(18)13-8-6-5-7-9-13;1-2/h4-9,11-12,16H,3,10H2,1-2H3;2H,1H3/b14-4-;/t12-;/m1./s1
InChIKeySLDCINOHNJXAJW-XHRWELKBSA-N
XLogP2.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.20
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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Frequently Asked Questions

What is the IUPAC name of methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal?
The IUPAC name of methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal (CID 142985170) is methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal.
What is the SMILES notation for methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal?
The canonical SMILES for methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal is C/C=C(\NC[C@H](C=O)CC)C(=O)c1ccccc1.CO.
What is the InChIKey of methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal?
The InChIKey is SLDCINOHNJXAJW-XHRWELKBSA-N. The full InChI is InChI=1S/C15H19NO2.CH4O/c1-3-12(11-17)10-16-14(4-2)15(18)13-8-6-5-7-9-13;1-2/h4-9,11-12,16H,3,10H2,1-2H3;2H,1H3/b14-4-;/t12-;/m1./s1.
What are the key properties of methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal?
methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal has a molecular weight of 277.36 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;(2R)-2-[[[(Z)-1-oxo-1-phenylbut-2-en-2-yl]amino]methyl]butanal is sourced from PubChem (CID 142985170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).