3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

C13H18N2O4 — CID 116942825

IUPAC3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCc1cc2c(cc1C(N)C(N)CC(=O)O)OCCO2
InChIInChI=1S/C13H18N2O4/c1-7-4-10-11(19-3-2-18-10)5-8(7)13(15)9(14)6-12(16)17/h4-5,9,13H,2-3,6,14-15H2,1H3,(H,16,17)
InChIKeySHWAUENRBBZXJC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.57
Rot. Bonds4

About 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid

3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (PubChem CID 116942825) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
PubChem CID116942825
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid
SMILESCc1cc2c(cc1C(N)C(N)CC(=O)O)OCCO2
InChIInChI=1S/C13H18N2O4/c1-7-4-10-11(19-3-2-18-10)5-8(7)13(15)9(14)6-12(16)17/h4-5,9,13H,2-3,6,14-15H2,1H3,(H,16,17)
InChIKeySHWAUENRBBZXJC-UHFFFAOYSA-N
XLogP0.57
TPSA107.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanediamine
CID 116939189
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
methyl 2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 116856934
2-amino-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)acetohydrazide
CID 116848474
2-ethyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,3-diamine
CID 116945494
3-amino-3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]propanoic acid
CID 117470290
3-amino-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propanoic acid
CID 117431951
1-amino-2-methyl-1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 116942116
methoxy-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 116947302
1,3-diamino-1-(6-methyl-1,3-benzodioxol-5-yl)propan-2-ol
CID 116942599
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid (CID 116942825) is 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is Cc1cc2c(cc1C(N)C(N)CC(=O)O)OCCO2.
What is the InChIKey of 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
The InChIKey is SHWAUENRBBZXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-7-4-10-11(19-3-2-18-10)5-8(7)13(15)9(14)6-12(16)17/h4-5,9,13H,2-3,6,14-15H2,1H3,(H,16,17).
What are the key properties of 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid?
3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid has a molecular weight of 266.30 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butanoic acid is sourced from PubChem (CID 116942825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).