methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride

C14H22ClNO3 — CID 174637104

IUPACmethyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1c(N)cccc1OC(C)(C)C.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-14(2,3)18-12-7-5-6-11(15)10(12)8-9-13(16)17-4;/h5-7H,8-9,15H2,1-4H3;1H
InChIKeyPOFWSLKLJMPSAS-UHFFFAOYSA-N
MW287.79 g/mol
LogP2.97
Rot. Bonds4

About methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride

methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride (PubChem CID 174637104) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride
PubChem CID174637104
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Namemethyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1c(N)cccc1OC(C)(C)C.Cl
InChIInChI=1S/C14H21NO3.ClH/c1-14(2,3)18-12-7-5-6-11(15)10(12)8-9-13(16)17-4;/h5-7H,8-9,15H2,1-4H3;1H
InChIKeyPOFWSLKLJMPSAS-UHFFFAOYSA-N
XLogP2.97
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl] 4,4-dimethylpentanoate;hydrochloride
CID 175025393
ethyl 3-(2-amino-6-propan-2-yloxyphenyl)propanoate
CID 174461340
3-(2-amino-6-ethoxyphenyl)propanoic acid
CID 84676808
methyl 2-(2-amino-6-ethoxyphenyl)acetate
CID 84676806
methyl 3-(2-amino-3-ethylphenyl)propanoate
CID 138486943
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
methyl 3-[2-amino-3-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 154593389
methyl 3-[2-(difluoromethoxy)-6-(trifluoromethyl)phenyl]propanoate
CID 134634458
2-ethyl-1,3-bis[(2-methylpropan-2-yl)oxy]benzene
CID 91197714
ethyl 3-(2-amino-6-fluorophenyl)propanoate
CID 174546302
methyl 3-[(2-amino-6-fluorophenyl)methylsulfanyl]propanoate
CID 63331710
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride (CID 174637104) is methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride is COC(=O)CCc1c(N)cccc1OC(C)(C)C.Cl.
What is the InChIKey of methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride?
The InChIKey is POFWSLKLJMPSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3.ClH/c1-14(2,3)18-12-7-5-6-11(15)10(12)8-9-13(16)17-4;/h5-7H,8-9,15H2,1-4H3;1H.
What are the key properties of methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride?
methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride has a molecular weight of 287.79 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-6-[(2-methylpropan-2-yl)oxy]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 174637104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).