3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid

C15H20ClNO3 — CID 122046922

IUPAC3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESC=CCOc1ccc(CN(C)CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-4-7-20-14-6-5-12(8-13(14)16)10-17(3)9-11(2)15(18)19/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,18,19)
InChIKeyPMTBINVKUPODJF-UHFFFAOYSA-N
MW297.78 g/mol
LogP3.06
Rot. Bonds8

About 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid

3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (PubChem CID 122046922) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
PubChem CID122046922
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Name3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid
SMILESC=CCOc1ccc(CN(C)CC(C)C(=O)O)cc1Cl
InChIInChI=1S/C15H20ClNO3/c1-4-7-20-14-6-5-12(8-13(14)16)10-17(3)9-11(2)15(18)19/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,18,19)
InChIKeyPMTBINVKUPODJF-UHFFFAOYSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-chloro-4-(2-morpholin-4-ylethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047210
2-[4-[[benzyl(methyl)amino]methyl]-2-chlorophenoxy]propanoic acid
CID 91788551
3-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122047160
3-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl-methylamino]-2-methylpropanoic acid
CID 122120254
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
2-[2-chloro-4-[[methyl-[(1-propan-2-ylpyrazol-4-yl)methyl]amino]methyl]phenoxy]propanoic acid
CID 91790493
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
3-[(2,5-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 65316606
[tert-butyl(dimethyl)silyl] 2-(3-chloro-4-prop-2-enoxyphenyl)acetate
CID 6429910
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-methyl-3-[methyl(quinolin-6-ylmethyl)amino]propanoic acid
CID 55007348

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid (CID 122046922) is 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is C=CCOc1ccc(CN(C)CC(C)C(=O)O)cc1Cl.
What is the InChIKey of 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
The InChIKey is PMTBINVKUPODJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-4-7-20-14-6-5-12(8-13(14)16)10-17(3)9-11(2)15(18)19/h4-6,8,11H,1,7,9-10H2,2-3H3,(H,18,19).
What are the key properties of 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid?
3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid has a molecular weight of 297.78 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-prop-2-enoxyphenyl)methyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122046922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).