tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate

C17H27NO2 — CID 164606764

IUPACtert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
SMILESCCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-5-12-18-13-15-8-6-14(7-9-15)10-11-16(19)20-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3
InChIKeyIKBFNZYJQLFBEK-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.46
Rot. Bonds7

About tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate

tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate (PubChem CID 164606764) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
PubChem CID164606764
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Nametert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
SMILESCCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-5-12-18-13-15-8-6-14(7-9-15)10-11-16(19)20-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3
InChIKeyIKBFNZYJQLFBEK-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
tert-butyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoate
CID 164529549
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl 2-[(4-butylphenyl)methylamino]acetate
CID 68600111
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
tert-butyl 3-(4-methoxyphenyl)propanoate
CID 63896650
tert-butyl 3-(propylamino)propanoate;ethane
CID 143325364
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
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
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate?
The IUPAC name of tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate (CID 164606764) is tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate.
What is the SMILES notation for tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate?
The canonical SMILES for tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate is CCCNCc1ccc(CCC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate?
The InChIKey is IKBFNZYJQLFBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-12-18-13-15-8-6-14(7-9-15)10-11-16(19)20-17(2,3)4/h6-9,18H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate?
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate has a molecular weight of 277.41 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate is sourced from PubChem (CID 164606764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).