methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate

C16H25NO2 — CID 115232370

IUPACmethyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(16(2,3)4)10-13(12)11-17-9-8-15(18)19-5/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyCFCKYMYKSAZDCJ-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.95
Rot. Bonds5

About methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate

methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate (PubChem CID 115232370) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
PubChem CID115232370
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Namemethyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate
SMILESCOC(=O)CCNCc1cc(C(C)(C)C)ccc1C
InChIInChI=1S/C16H25NO2/c1-12-6-7-14(16(2,3)4)10-13(12)11-17-9-8-15(18)19-5/h6-7,10,17H,8-9,11H2,1-5H3
InChIKeyCFCKYMYKSAZDCJ-UHFFFAOYSA-N
XLogP2.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate 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 2-(5-tert-butyl-2-methylphenyl)acetate
CID 82127657
2-[(5-tert-butyl-2-methylphenyl)methylamino]acetic acid
CID 82496644
methyl 3-[(5-tert-butyl-2-methylphenyl)sulfonylamino]propanoate
CID 78907308
3-[2-(5-tert-butyl-2-methylphenyl)ethylamino]propanoic acid
CID 115005536
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
2-amino-3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoic acid
CID 115240661
methyl 3-[(2-hydroxyphenyl)methylamino]propanoate
CID 43139758
1-(5-tert-butyl-2-methylphenyl)-N-methylmethanamine
CID 82125631
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
N-[(5-tert-butyl-2-methylphenyl)methyl]-2-methylpropan-2-amine
CID 82129150
methyl 4-[(2,4-dimethylphenyl)methylamino]butanoate
CID 54920507
methyl 3-[(2,4-dimethoxyphenyl)methylamino]propanoate
CID 11844508

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate?
The IUPAC name of methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate (CID 115232370) is methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate.
What is the SMILES notation for methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate?
The canonical SMILES for methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate is COC(=O)CCNCc1cc(C(C)(C)C)ccc1C.
What is the InChIKey of methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate?
The InChIKey is CFCKYMYKSAZDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-12-6-7-14(16(2,3)4)10-13(12)11-17-9-8-15(18)19-5/h6-7,10,17H,8-9,11H2,1-5H3.
What are the key properties of methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate?
methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate has a molecular weight of 263.38 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-tert-butyl-2-methylphenyl)methylamino]propanoate is sourced from PubChem (CID 115232370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).