methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate

C17H20N2O2 — CID 69109044

IUPACmethyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC[C@H](N)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O2/c1-21-17(20)15-9-7-13(8-10-15)11-19-12-16(18)14-5-3-2-4-6-14/h2-10,16,19H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyOLBNYFPOTISBRI-INIZCTEOSA-N
MW284.36 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate (PubChem CID 69109044) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
PubChem CID69109044
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC[C@H](N)c2ccccc2)cc1
InChIInChI=1S/C17H20N2O2/c1-21-17(20)15-9-7-13(8-10-15)11-19-12-16(18)14-5-3-2-4-6-14/h2-10,16,19H,11-12,18H2,1H3/t16-/m0/s1
InChIKeyOLBNYFPOTISBRI-INIZCTEOSA-N
XLogP2.26
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[(4-methoxycarbonylphenyl)methylamino]butanoic acid
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methyl 4-[(1R)-1,2-diaminoethyl]benzoate
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3-amino-4-[(4-methoxycarbonylphenyl)methylamino]-4-oxobutanoic acid
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methyl 4-[[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]methyl]benzoate
CID 110887723
methyl 4-[(2-cyclopropylpropylamino)methyl]benzoate
CID 115905006
methyl 4-[(2-aminophenyl)sulfanylmethyl]benzoate
CID 2741537
methyl 4-[(naphthalen-2-ylmethylamino)methyl]benzoate
CID 11573081
methyl 4-[[(3,3,3-trifluoro-2-hydroxypropyl)amino]methyl]benzoate
CID 103920556
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate (CID 69109044) is methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC[C@H](N)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate?
The InChIKey is OLBNYFPOTISBRI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-21-17(20)15-9-7-13(8-10-15)11-19-12-16(18)14-5-3-2-4-6-14/h2-10,16,19H,11-12,18H2,1H3/t16-/m0/s1.
What are the key properties of methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate has a molecular weight of 284.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-amino-2-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 69109044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).