2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid

C14H19NO3 — CID 103242898

IUPAC2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)COc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-4-6-13(7-5-10)18-9-12(3)15-8-11(2)14(16)17/h4-7,12,15H,2,8-9H2,1,3H3,(H,16,17)
InChIKeyGXGHNAIUUHRYNU-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.99
Rot. Bonds7

About 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid

2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid (PubChem CID 103242898) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
PubChem CID103242898
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid
SMILESC=C(CNC(C)COc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C14H19NO3/c1-10-4-6-13(7-5-10)18-9-12(3)15-8-11(2)14(16)17/h4-7,12,15H,2,8-9H2,1,3H3,(H,16,17)
InChIKeyGXGHNAIUUHRYNU-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutan-2-yl)-2-[1-(4-methylphenoxy)propan-2-ylamino]acetamide
CID 61489179
2-[1-(4-methylphenoxy)propan-2-ylamino]-N-pentan-3-ylacetamide
CID 61486833
2,2-dimethyl-3-[1-(4-methylphenoxy)propan-2-ylamino]propanoic acid
CID 79623844
2,3-dichloro-N-[1-(4-methylphenoxy)propan-2-yl]prop-2-en-1-amine
CID 79168016
2-[1-(4-methylphenoxy)propan-2-ylamino]ethanol
CID 61166956
3-methyl-2-[1-(4-methylphenoxy)propan-2-ylamino]butanoic acid
CID 103242905
ethyl 3-[1-(4-methylphenoxy)propan-2-ylamino]propanoate
CID 61168707
2,2-dimethyl-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]propanamide
CID 52773928
3-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]pentan-3-ol
CID 114492877
N-(2-ethylsulfonylethyl)-1-(4-methylphenoxy)propan-2-amine
CID 61168340
6-[1-(4-methylphenoxy)propan-2-ylamino]hexan-1-ol
CID 107703257
(E)-4-chloro-N-[1-(4-methylphenoxy)propan-2-yl]but-2-en-1-amine
CID 81430543

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid (CID 103242898) is 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid is C=C(CNC(C)COc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid?
The InChIKey is GXGHNAIUUHRYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-6-13(7-5-10)18-9-12(3)15-8-11(2)14(16)17/h4-7,12,15H,2,8-9H2,1,3H3,(H,16,17).
What are the key properties of 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid?
2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 1.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methylphenoxy)propan-2-ylamino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103242898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).