ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate

C13H25NO3 — CID 103256132

IUPACethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(C)(O)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO3/c1-6-17-12(15)11(4)8-14-9-13(5,16)7-10(2)3/h10,14,16H,4,6-9H2,1-3,5H3
InChIKeyACONHSOEHXRBIO-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.49
Rot. Bonds8

About ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate

ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate (PubChem CID 103256132) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
PubChem CID103256132
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate
SMILESC=C(CNCC(C)(O)CC(C)C)C(=O)OCC
InChIInChI=1S/C13H25NO3/c1-6-17-12(15)11(4)8-14-9-13(5,16)7-10(2)3/h10,14,16H,4,6-9H2,1-3,5H3
InChIKeyACONHSOEHXRBIO-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]prop-2-enoate
CID 106149122
ethyl 2-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]prop-2-enoate
CID 103249346
ethyl 2-[(2-methylsulfinylpropylamino)methyl]prop-2-enoate
CID 103265743
ethyl 2-[[(3-amino-2-hydroxy-3-oxopropyl)amino]methyl]prop-2-enoate
CID 106178121
ethyl 2-[(2,3-dihydroxypropylamino)methyl]prop-2-enoate
CID 103256238
ethyl 2-[[(1,3-dihydroxy-2-methylpropan-2-yl)amino]methyl]prop-2-enoate
CID 103261510
4-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-methylbut-2-enoic acid
CID 103256112
ethyl 2-oxo-2-(2,2,4-trimethylpentylamino)acetate
CID 115142114
ethyl 2-[(2,2-dicyclopropylethylamino)methyl]prop-2-enoate
CID 103254926
2,4-dimethyl-1-(2-phenylprop-2-enylamino)pentan-2-ol
CID 113288185
ethyl 2-[(2-cyclobutylethylamino)methyl]prop-2-enoate
CID 103265214
ethyl 2-[(2,2-dimethylhydrazinyl)methyl]prop-2-enoate
CID 103261017

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate (CID 103256132) is ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate is C=C(CNCC(C)(O)CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate?
The InChIKey is ACONHSOEHXRBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-6-17-12(15)11(4)8-14-9-13(5,16)7-10(2)3/h10,14,16H,4,6-9H2,1-3,5H3.
What are the key properties of ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate?
ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate has a molecular weight of 243.35 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2-hydroxy-2,4-dimethylpentyl)amino]methyl]prop-2-enoate is sourced from PubChem (CID 103256132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).