methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate

C18H21NO3 — CID 138110870

IUPACmethyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
SMILESCOC(=O)c1ccccc1COCC(N)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-21-18(20)17-10-6-5-9-15(17)12-22-13-16(19)11-14-7-3-2-4-8-14/h2-10,16H,11-13,19H2,1H3
InChIKeyKFURHELCGZVFJO-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.56
Rot. Bonds7

About methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate

methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate (PubChem CID 138110870) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
PubChem CID138110870
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate
SMILESCOC(=O)c1ccccc1COCC(N)Cc1ccccc1
InChIInChI=1S/C18H21NO3/c1-21-18(20)17-10-6-5-9-15(17)12-22-13-16(19)11-14-7-3-2-4-8-14/h2-10,16H,11-13,19H2,1H3
InChIKeyKFURHELCGZVFJO-UHFFFAOYSA-N
XLogP2.56
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate
CID 66837240
methyl 4-[[(2S)-2-amino-3-phenylpropoxy]methyl]benzoate;hydrochloride
CID 86698259
(2S)-1-[(2-methylphenyl)methoxy]-3-phenylpropan-2-amine
CID 35753956
1-phenyl-3-phenylmethoxypropan-2-amine
CID 12815227
methyl 2-[(2S)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 171238353
methyl 2-[(2R)-2-amino-3-methoxy-3-oxopropyl]benzoate
CID 151281011
(2-amino-3-phenylpropyl) 2-methylbenzoate
CID 162385429
methyl 2-(2-phenylethyl)benzoate
CID 59701000
2-[[2-(chloroamino)-3-phenylpropoxy]methyl]benzoic acid
CID 88900174
[(2S)-2-amino-3-phenylpropyl] 2-methylpropanoate;hydrochloride
CID 68669537
methyl 4-[[(2R)-2-amino-3-phenylpropyl]carbamoyl]benzoate
CID 141178537
2-O-[2,2-bis[(2-methoxycarbonylbenzoyl)oxymethyl]-3-[(2-methoxycarbonylphenyl)methoxy]propyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 58658121

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate?
The IUPAC name of methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate (CID 138110870) is methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate is COC(=O)c1ccccc1COCC(N)Cc1ccccc1.
What is the InChIKey of methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate?
The InChIKey is KFURHELCGZVFJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-21-18(20)17-10-6-5-9-15(17)12-22-13-16(19)11-14-7-3-2-4-8-14/h2-10,16H,11-13,19H2,1H3.
What are the key properties of methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate?
methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate has a molecular weight of 299.37 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-amino-3-phenylpropoxy)methyl]benzoate is sourced from PubChem (CID 138110870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).