tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate

C17H27NO3 — CID 164606767

IUPACtert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
SMILESCOCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)21-16(19)10-9-14-5-7-15(8-6-14)13-18-11-12-20-4/h5-8,18H,9-13H2,1-4H3
InChIKeyVICDMHRNQUGNHD-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.70
Rot. Bonds8

About tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate

tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate (PubChem CID 164606767) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
PubChem CID164606767
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
SMILESCOCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO3/c1-17(2,3)21-16(19)10-9-14-5-7-15(8-6-14)13-18-11-12-20-4/h5-8,18H,9-13H2,1-4H3
InChIKeyVICDMHRNQUGNHD-UHFFFAOYSA-N
XLogP2.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.70
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

tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 3-(benzylamino)propanoate
CID 10776134
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
tert-butyl 4-[4-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 160926116
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
methyl 3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]propanoate
CID 141484453
tert-butyl 2-[[4-(methoxymethyl)phenyl]methylamino]acetate
CID 112731298
4-[(2-methoxyethylamino)methyl]-N-methylbenzamide
CID 60732716
3-[4-hydroxy-3-[[2-[[2-hydroxy-5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]methylamino]ethylamino]methyl]phenyl]propanoic acid
CID 164907293

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate (CID 164606767) is tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate is COCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate?
The InChIKey is VICDMHRNQUGNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-17(2,3)21-16(19)10-9-14-5-7-15(8-6-14)13-18-11-12-20-4/h5-8,18H,9-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate?
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate has a molecular weight of 293.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 164606767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).