ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride

C12H18ClNO3 — CID 6603312

IUPACethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1ccc(OC)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;/h4-7,11H,3,8,13H2,1-2H3;1H
InChIKeyDVFQZDPNVWTMNK-UHFFFAOYSA-N
MW259.73 g/mol
LogP2.07
Rot. Bonds5

About ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride

ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride (PubChem CID 6603312) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride
PubChem CID6603312
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Nameethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride
SMILESCCOC(=O)CC(N)c1ccc(OC)cc1.Cl
InChIInChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;/h4-7,11H,3,8,13H2,1-2H3;1H
InChIKeyDVFQZDPNVWTMNK-UHFFFAOYSA-N
XLogP2.07
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride (CID 6603312) is ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride is CCOC(=O)CC(N)c1ccc(OC)cc1.Cl.
What is the InChIKey of ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride?
The InChIKey is DVFQZDPNVWTMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3.ClH/c1-3-16-12(14)8-11(13)9-4-6-10(15-2)7-5-9;/h4-7,11H,3,8,13H2,1-2H3;1H.
What are the key properties of ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride?
ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride has a molecular weight of 259.73 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-3-(4-methoxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 6603312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).