methyl 3-[(3-propoxyphenyl)methylamino]propanoate

C14H21NO3 — CID 54901654

IUPACmethyl 3-[(3-propoxyphenyl)methylamino]propanoate
SMILESCCCOc1cccc(CNCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-3-9-18-13-6-4-5-12(10-13)11-15-8-7-14(16)17-2/h4-6,10,15H,3,7-9,11H2,1-2H3
InChIKeyPOJSFJPHMAXJFZ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds8

About methyl 3-[(3-propoxyphenyl)methylamino]propanoate

methyl 3-[(3-propoxyphenyl)methylamino]propanoate (PubChem CID 54901654) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-[(3-propoxyphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3-propoxyphenyl)methylamino]propanoate
PubChem CID54901654
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namemethyl 3-[(3-propoxyphenyl)methylamino]propanoate
SMILESCCCOc1cccc(CNCCC(=O)OC)c1
InChIInChI=1S/C14H21NO3/c1-3-9-18-13-6-4-5-12(10-13)11-15-8-7-14(16)17-2/h4-6,10,15H,3,7-9,11H2,1-2H3
InChIKeyPOJSFJPHMAXJFZ-UHFFFAOYSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(propylaminomethyl)phenoxy]propanoate
CID 63949501
methyl 3-[(3-ethoxyphenyl)methylamino]propanoate
CID 60874455
2-[(3-propoxyphenyl)methylamino]ethyl propanoate
CID 82532842
methyl 4-[3-[(2-methoxyethylamino)methyl]phenoxy]butanoate
CID 63056407
ethyl 2-[(3-propoxyphenyl)methylamino]acetate
CID 54901935
N-[2-[(3-propoxyphenyl)methylamino]ethyl]acetamide
CID 54893746
N-[[3-(2-methoxyethoxy)phenyl]methyl]propan-1-amine
CID 39246100
methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 3-[(3-fluorophenyl)methylamino]propanoate
CID 43088302
N-[[3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62455235
3-[3-[(2-methoxyethylamino)methyl]phenoxy]-N,N-dimethylpropanamide
CID 63057423
N-[(3-propoxyphenyl)methyl]-2-thiophen-2-ylethanamine
CID 39374683

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-propoxyphenyl)methylamino]propanoate?
The IUPAC name of methyl 3-[(3-propoxyphenyl)methylamino]propanoate (CID 54901654) is methyl 3-[(3-propoxyphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(3-propoxyphenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(3-propoxyphenyl)methylamino]propanoate is CCCOc1cccc(CNCCC(=O)OC)c1.
What is the InChIKey of methyl 3-[(3-propoxyphenyl)methylamino]propanoate?
The InChIKey is POJSFJPHMAXJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-9-18-13-6-4-5-12(10-13)11-15-8-7-14(16)17-2/h4-6,10,15H,3,7-9,11H2,1-2H3.
What are the key properties of methyl 3-[(3-propoxyphenyl)methylamino]propanoate?
methyl 3-[(3-propoxyphenyl)methylamino]propanoate has a molecular weight of 251.33 g/mol, XLogP of 2.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-propoxyphenyl)methylamino]propanoate is sourced from PubChem (CID 54901654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).