2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid

C18H29NO3 — CID 122129012

IUPAC2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(OCC(C)C)cc1)C(=O)O
InChIInChI=1S/C18H29NO3/c1-5-18(6-2,17(20)21)13-19-11-15-7-9-16(10-8-15)22-12-14(3)4/h7-10,14,19H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyUTVNNVIHIBFAMU-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.70
Rot. Bonds10

About 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid

2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid (PubChem CID 122129012) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid.

Molecular Properties

Compound Name2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
PubChem CID122129012
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Name2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid
SMILESCCC(CC)(CNCc1ccc(OCC(C)C)cc1)C(=O)O
InChIInChI=1S/C18H29NO3/c1-5-18(6-2,17(20)21)13-19-11-15-7-9-16(10-8-15)22-12-14(3)4/h7-10,14,19H,5-6,11-13H2,1-4H3,(H,20,21)
InChIKeyUTVNNVIHIBFAMU-UHFFFAOYSA-N
XLogP3.70
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]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-propan-2-ylphenyl)methylamino]methyl]butanoic acid
CID 122129128
3-[[4-(2-methylpropoxy)phenyl]methylamino]propanoic acid;2,2,2-trifluoroacetic acid
CID 23121063
N-[[4-(2-methylpropoxy)phenyl]methyl]-1-phenylmethanamine
CID 39369134
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2,2,4,4,5-pentamethyl-N-[[4-(2-methylpropoxy)phenyl]methyl]hexan-1-amine
CID 164535561
1,1-diethyl-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 60547827
2-ethyl-2-[[(4-phenylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122128865
1,3-bis[[4-(2-methylpropoxy)phenyl]methyl]urea;ethane
CID 143580549
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553
N-[(4-fluorophenyl)methyl]-1-[4-(2-methylpropoxy)phenyl]methanamine
CID 39389632
2-[[(3-ethoxy-4-methoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122129327
2-ethyl-2-[[(3,4,5-trifluorophenyl)methylamino]methyl]butanoic acid
CID 122129000

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid?
The IUPAC name of 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid (CID 122129012) is 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid.
What is the SMILES notation for 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid?
The canonical SMILES for 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid is CCC(CC)(CNCc1ccc(OCC(C)C)cc1)C(=O)O.
What is the InChIKey of 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid?
The InChIKey is UTVNNVIHIBFAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-5-18(6-2,17(20)21)13-19-11-15-7-9-16(10-8-15)22-12-14(3)4/h7-10,14,19H,5-6,11-13H2,1-4H3,(H,20,21).
What are the key properties of 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid?
2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid has a molecular weight of 307.43 g/mol, XLogP of 3.70, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]butanoic acid is sourced from PubChem (CID 122129012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).