2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid

C17H27NO2 — CID 122129128

IUPAC2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-5-17(6-2,16(19)20)12-18-11-14-7-9-15(10-8-14)13(3)4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyJNQUIGSLSGBYHC-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.79
Rot. Bonds8

About 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid

2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid (PubChem CID 122129128) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
PubChem CID122129128
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(C(C)C)cc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-5-17(6-2,16(19)20)12-18-11-14-7-9-15(10-8-14)13(3)4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20)
InChIKeyJNQUIGSLSGBYHC-UHFFFAOYSA-N
XLogP3.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid 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

2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
CID 122129012
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
2-ethyl-2-[[(4-propan-2-ylbenzoyl)amino]methyl]butanoic acid
CID 115429720
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000
2-[[(3-bromophenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129319
2-ethyl-2-[[(3-fluorophenyl)methylamino]methyl]butanoic acid
CID 122129230
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
2,4-dimethyl-1-[(4-propan-2-ylphenyl)methylamino]pentan-2-ol
CID 66178707
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
2,2-dimethyl-3-[(4-propan-2-ylphenyl)methylcarbamoylamino]propanoic acid
CID 115428681

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid (CID 122129128) is 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(C(C)C)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid?
The InChIKey is JNQUIGSLSGBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-5-17(6-2,16(19)20)12-18-11-14-7-9-15(10-8-14)13(3)4/h7-10,13,18H,5-6,11-12H2,1-4H3,(H,19,20).
What are the key properties of 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid?
2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(4-propan-2-ylphenyl)methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).