methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride

C13H20ClNO2 — CID 137346948

IUPACmethyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(2)10-4-6-11(7-5-10)12(14)8-13(15)16-3;/h4-7,9,12H,8,14H2,1-3H3;1H
InChIKeyRNVHIESHILXFIH-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.79
Rot. Bonds4

About methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride

methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride (PubChem CID 137346948) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
PubChem CID137346948
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
SMILESCOC(=O)CC(N)c1ccc(C(C)C)cc1.Cl
InChIInChI=1S/C13H19NO2.ClH/c1-9(2)10-4-6-11(7-5-10)12(14)8-13(15)16-3;/h4-7,9,12H,8,14H2,1-3H3;1H
InChIKeyRNVHIESHILXFIH-UHFFFAOYSA-N
XLogP2.79
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl (3S)-3-amino-3-[4-(2-methylpropyl)phenyl]propanoate
CID 79018358
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
CID 171242319

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride (CID 137346948) is methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride is COC(=O)CC(N)c1ccc(C(C)C)cc1.Cl.
What is the InChIKey of methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride?
The InChIKey is RNVHIESHILXFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.ClH/c1-9(2)10-4-6-11(7-5-10)12(14)8-13(15)16-3;/h4-7,9,12H,8,14H2,1-3H3;1H.
What are the key properties of methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride?
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride has a molecular weight of 257.76 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 137346948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).