methyl 2-(3-aminopropoxy)-2-phenylacetate

C12H17NO3 — CID 82352677

IUPACmethyl 2-(3-aminopropoxy)-2-phenylacetate
SMILESCOC(=O)C(OCCCN)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-15-12(14)11(16-9-5-8-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,13H2,1H3
InChIKeyIEKUYHFNTQCATG-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.27
Rot. Bonds6

About methyl 2-(3-aminopropoxy)-2-phenylacetate

methyl 2-(3-aminopropoxy)-2-phenylacetate (PubChem CID 82352677) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methyl 2-(3-aminopropoxy)-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-(3-aminopropoxy)-2-phenylacetate
PubChem CID82352677
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethyl 2-(3-aminopropoxy)-2-phenylacetate
SMILESCOC(=O)C(OCCCN)c1ccccc1
InChIInChI=1S/C12H17NO3/c1-15-12(14)11(16-9-5-8-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,13H2,1H3
InChIKeyIEKUYHFNTQCATG-UHFFFAOYSA-N
XLogP1.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 2-(3-aminopropoxy)-2-phenylacetate 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 (2R)-2-decoxy-2-phenylacetate
CID 45114277
methyl 2-(2-amino-2-methylpropoxy)-2-phenylacetate
CID 82353260
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
2-(3-methoxypropoxy)-2-phenylacetohydrazide
CID 63587948
methyl 2-phenyl-2-(4-quinazolin-4-yloxybutoxy)acetate
CID 171785697
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
2-[3-(2-methoxyethoxy)propoxy]-2-phenylacetohydrazide
CID 103407127
methyl (2S)-2-phenyl-2-propan-2-yloxyacetate
CID 102179999
methyl 2-phenyl-2-propan-2-yloxyacetate
CID 75094315
(2-methoxy-2-oxo-1-phenylethyl) 3-oxobutanoate
CID 54537935
methyl 2-(2-bromoacetyl)oxy-2-phenylacetate
CID 87076248

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-aminopropoxy)-2-phenylacetate?
The IUPAC name of methyl 2-(3-aminopropoxy)-2-phenylacetate (CID 82352677) is methyl 2-(3-aminopropoxy)-2-phenylacetate.
What is the SMILES notation for methyl 2-(3-aminopropoxy)-2-phenylacetate?
The canonical SMILES for methyl 2-(3-aminopropoxy)-2-phenylacetate is COC(=O)C(OCCCN)c1ccccc1.
What is the InChIKey of methyl 2-(3-aminopropoxy)-2-phenylacetate?
The InChIKey is IEKUYHFNTQCATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-15-12(14)11(16-9-5-8-13)10-6-3-2-4-7-10/h2-4,6-7,11H,5,8-9,13H2,1H3.
What are the key properties of methyl 2-(3-aminopropoxy)-2-phenylacetate?
methyl 2-(3-aminopropoxy)-2-phenylacetate has a molecular weight of 223.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-aminopropoxy)-2-phenylacetate is sourced from PubChem (CID 82352677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).