2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid

C17H27NO3 — CID 105345879

IUPAC2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-5-13(2)18(10-11-21-4)12-15-6-8-16(9-7-15)14(3)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyYXVZLHNCBOTWGT-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.12
Rot. Bonds9

About 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid

2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid (PubChem CID 105345879) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
PubChem CID105345879
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid
SMILESCCC(C)N(CCOC)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C17H27NO3/c1-5-13(2)18(10-11-21-4)12-15-6-8-16(9-7-15)14(3)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyYXVZLHNCBOTWGT-UHFFFAOYSA-N
XLogP3.12
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic 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-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
2-[4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 105345830
N-[[4-(aminomethyl)phenyl]methyl]-N-(2-methoxyethyl)butan-2-amine
CID 55001040
5-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-fluorobenzoic acid
CID 107880751
N-(2-methoxyethyl)-N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]butan-2-amine
CID 62463675
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
CID 105345788
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-2-methoxyphenol
CID 82986315
2-bromo-4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenol
CID 82985781
2-[4-(2-methoxyethoxy)phenyl]propanoic acid
CID 112512140
2-[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]propanoic acid
CID 105345697
2-[4-[[2-(dimethylamino)ethyl-propylamino]methyl]phenyl]propanoic acid
CID 105345931
N-[(4-iodophenyl)methyl]-1-methoxy-N-(2-methoxyethyl)propan-2-amine
CID 65477533

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid (CID 105345879) is 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid is CCC(C)N(CCOC)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
The InChIKey is YXVZLHNCBOTWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-13(2)18(10-11-21-4)12-15-6-8-16(9-7-15)14(3)17(19)20/h6-9,13-14H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid?
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 293.41 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 105345879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).