2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid

C13H20N2O3 — CID 116942673

IUPAC2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(C(N)CC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O3/c1-3-18-12-5-4-9(6-8(12)2)10(14)7-11(15)13(16)17/h4-6,10-11H,3,7,14-15H2,1-2H3,(H,16,17)
InChIKeyHUYKSHAIPYKRRP-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.20
Rot. Bonds6

About 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid

2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid (PubChem CID 116942673) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid.

Molecular Properties

Compound Name2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
PubChem CID116942673
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid
SMILESCCOc1ccc(C(N)CC(N)C(=O)O)cc1C
InChIInChI=1S/C13H20N2O3/c1-3-18-12-5-4-9(6-8(12)2)10(14)7-11(15)13(16)17/h4-6,10-11H,3,7,14-15H2,1-2H3,(H,16,17)
InChIKeyHUYKSHAIPYKRRP-UHFFFAOYSA-N
XLogP1.20
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-1-(4-ethoxy-3-methylphenyl)propan-2-one
CID 116859676
1-(4-ethoxy-3-methylphenyl)propane-1,3-diamine
CID 116932779
ethyl 2-amino-2-(4-ethoxy-3-methylphenyl)acetate
CID 116947153
2-[amino-(4-ethoxy-3-methylphenyl)methyl]-3-methylbutanoic acid
CID 116945196
1-(4-ethoxy-3-methylphenyl)butane-1,4-diamine
CID 116933717
2-chloro-2-(4-ethoxy-3-methylphenyl)acetic acid
CID 82288310
2-(4-ethoxy-3-methylphenyl)-4-methylpentanoic acid
CID 112518760
2-amino-4-(4-ethoxy-3-methylphenyl)butanoic acid
CID 112518237
4-amino-4-(4-ethoxy-3-methylphenyl)-3,3-dimethylbutanoic acid
CID 116938298
1-(4-ethoxy-3-methylphenyl)ethanamine
CID 15594750
1,3-diamino-1-(4-ethoxy-3-methylphenyl)propan-2-ol
CID 116942528
3-(4-ethoxy-3-methylphenyl)butanoic acid
CID 82286931

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The IUPAC name of 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid (CID 116942673) is 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid.
What is the SMILES notation for 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The canonical SMILES for 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid is CCOc1ccc(C(N)CC(N)C(=O)O)cc1C.
What is the InChIKey of 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
The InChIKey is HUYKSHAIPYKRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-18-12-5-4-9(6-8(12)2)10(14)7-11(15)13(16)17/h4-6,10-11H,3,7,14-15H2,1-2H3,(H,16,17).
What are the key properties of 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid?
2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-4-(4-ethoxy-3-methylphenyl)butanoic acid is sourced from PubChem (CID 116942673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).