methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride

C14H23ClN2O2 — CID 171242319

IUPACmethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3;/h6-9,13H,4-5,10,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyQHSTVVSZADGPSF-ZOWNYOTGSA-N
MW286.80 g/mol
LogP2.52
Rot. Bonds6

About methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride

methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride (PubChem CID 171242319) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
PubChem CID171242319
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Namemethyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride
SMILESCCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1.Cl
InChIInChI=1S/C14H22N2O2.ClH/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3;/h6-9,13H,4-5,10,15H2,1-3H3;1H/t13-;/m0./s1
InChIKeyQHSTVVSZADGPSF-ZOWNYOTGSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165494439
tert-butyl (3R)-3-amino-3-[4-(diethylamino)phenyl]propanoate
CID 165342440
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-(4-ethoxyphenyl)propanoate;hydrochloride
CID 171246532
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl 3-amino-3-[4-(difluoromethoxy)phenyl]propanoate;hydrochloride
CID 174705729
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl (3R)-3-amino-3-(4-phenoxyphenyl)propanoate;hydrochloride
CID 171249296

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride?
The IUPAC name of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride (CID 171242319) is methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride is CCN(CC)c1ccc([C@@H](N)CC(=O)OC)cc1.Cl.
What is the InChIKey of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride?
The InChIKey is QHSTVVSZADGPSF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H22N2O2.ClH/c1-4-16(5-2)12-8-6-11(7-9-12)13(15)10-14(17)18-3;/h6-9,13H,4-5,10,15H2,1-3H3;1H/t13-;/m0./s1.
What are the key properties of methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride?
methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-[4-(diethylamino)phenyl]propanoate;hydrochloride is sourced from PubChem (CID 171242319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).