methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride

C18H22ClNO3 — CID 86698259

IUPACmethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,19H2,1H3;1H/t17-;/m0./s1
InChIKeyJNCFQLZWVIXGBV-LMOVPXPDSA-N
MW335.83 g/mol
LogP2.98
Rot. Bonds7

About methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride (PubChem CID 86698259) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
PubChem CID86698259
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Namemethyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1.Cl
InChIInChI=1S/C18H21NO3.ClH/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,19H2,1H3;1H/t17-;/m0./s1
InChIKeyJNCFQLZWVIXGBV-LMOVPXPDSA-N
XLogP2.98
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 162307601
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
CID 138110870
methyl (3S)-3-amino-4-phenylmethoxybutanoate;hydrochloride
CID 67998622
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl (2S)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 44630138
methyl (2R)-2-amino-3-phenylmethoxypropanoate;hydrochloride
CID 119088438
methyl 4-[2-(phenylmethoxycarbonylamino)ethoxymethyl]benzoate
CID 18928600
methyl 4-[(2R)-2-aminopropyl]benzoate
CID 22823241
methyl 4-[(2-hydroxy-3-phenylmethoxypropyl)-methylamino]benzoate
CID 3810253

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride (CID 86698259) is methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride is COC(=O)c1ccc(COC[C@@H](N)Cc2ccccc2)cc1.Cl.
What is the InChIKey of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride?
The InChIKey is JNCFQLZWVIXGBV-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H21NO3.ClH/c1-21-18(20)16-9-7-15(8-10-16)12-22-13-17(19)11-14-5-3-2-4-6-14;/h2-10,17H,11-13,19H2,1H3;1H/t17-;/m0./s1.
What are the key properties of methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride?
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride has a molecular weight of 335.83 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride is sourced from PubChem (CID 86698259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).