2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid

C16H23NO3 — CID 79275496

IUPAC2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCCOc1cc(C)cc(C)c1)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-4-6-17(12-16(18)19)7-5-8-20-15-10-13(2)9-14(3)11-15/h4,9-11H,1,5-8,12H2,2-3H3,(H,18,19)
InChIKeyJSMUVPFCHQJYSB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.64
Rot. Bonds9

About 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid

2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid (PubChem CID 79275496) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
PubChem CID79275496
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CCCOc1cc(C)cc(C)c1)CC(=O)O
InChIInChI=1S/C16H23NO3/c1-4-6-17(12-16(18)19)7-5-8-20-15-10-13(2)9-14(3)11-15/h4,9-11H,1,5-8,12H2,2-3H3,(H,18,19)
InChIKeyJSMUVPFCHQJYSB-UHFFFAOYSA-N
XLogP2.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-[2-(4-methylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276865
2-[3-(4-chlorophenoxy)propyl-prop-2-enylamino]acetic acid
CID 79275482
2-[2-(4-ethoxyphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79276001
2-[2-(2,5-dimethylphenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277521
2-[2-(4-fluorophenoxy)ethyl-prop-2-enylamino]acetic acid
CID 79277557
2-[butyl(prop-2-enyl)amino]acetic acid
CID 79277573
4-(3-methylphenoxy)-N,N-bis(prop-2-enyl)butan-1-amine
CID 2267298
2-[carboxymethyl(3-phenoxypropyl)amino]acetic acid
CID 63644970
2-[2-propan-2-yloxyethyl(prop-2-enyl)amino]acetic acid
CID 79277607
2-[2-(3-methoxypropoxy)ethyl-prop-2-enylamino]acetic acid
CID 103181355
2-[(2,5-dimethylphenyl)methyl-prop-2-enylamino]acetic acid
CID 79277476
2-[3-(3,5-dimethylphenoxy)propyl-(2-methoxyethyl)amino]ethanol
CID 115613860

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid (CID 79275496) is 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid is C=CCN(CCCOc1cc(C)cc(C)c1)CC(=O)O.
What is the InChIKey of 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid?
The InChIKey is JSMUVPFCHQJYSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-17(12-16(18)19)7-5-8-20-15-10-13(2)9-14(3)11-15/h4,9-11H,1,5-8,12H2,2-3H3,(H,18,19).
What are the key properties of 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid?
2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid has a molecular weight of 277.36 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenoxy)propyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79275496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).