2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid

C13H17NO4 — CID 102535724

IUPAC2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid
SMILESC=CCNCc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-6-14-8-10-4-5-11(12(7-10)17-2)18-9-13(15)16/h3-5,7,14H,1,6,8-9H2,2H3,(H,15,16)
InChIKeyORVWXHXIYZATMV-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.43
Rot. Bonds8

About 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid

2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid (PubChem CID 102535724) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid
PubChem CID102535724
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid
SMILESC=CCNCc1ccc(OCC(=O)O)c(OC)c1
InChIInChI=1S/C13H17NO4/c1-3-6-14-8-10-4-5-11(12(7-10)17-2)18-9-13(15)16/h3-5,7,14H,1,6,8-9H2,2H3,(H,15,16)
InChIKeyORVWXHXIYZATMV-UHFFFAOYSA-N
XLogP1.43
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-methoxy-4-(2-phenylethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17333187
2-[[3-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylamino]acetic acid
CID 66527897
3-[4-(carboxymethoxy)-3-methoxyphenyl]propanoic acid
CID 121016138
3-[[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]methylamino]propanoic acid
CID 102536557
2-[4-[(E)-[(3,4-dimethoxyphenyl)methylhydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 133169157
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
2-[2-(carboxymethoxy)-4-prop-2-enylphenoxy]acetic acid
CID 67378095
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 6463534
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17291681
N-[[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]methyl]-1-phenylmethanamine
CID 54847984
2-(2-methoxy-4-prop-2-enylphenoxy)acetohydrazide
CID 764178

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid (CID 102535724) is 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid is C=CCNCc1ccc(OCC(=O)O)c(OC)c1.
What is the InChIKey of 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid?
The InChIKey is ORVWXHXIYZATMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-3-6-14-8-10-4-5-11(12(7-10)17-2)18-9-13(15)16/h3-5,7,14H,1,6,8-9H2,2H3,(H,15,16).
What are the key properties of 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid?
2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid has a molecular weight of 251.28 g/mol, XLogP of 1.43, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(prop-2-enylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 102535724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).