4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid

C15H22N2O4 — CID 131886135

IUPAC4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NN.CC=CC(=O)O
InChIInChI=1S/C11H16N2O2.C4H6O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10;1-2-3-4(5)6/h4-6,8,13H,2-3,7,12H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyVBHKSHNFKTYKPF-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.85
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid

4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid (PubChem CID 131886135) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
PubChem CID131886135
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid
SMILESCC(CCc1ccc2c(c1)OCO2)NN.CC=CC(=O)O
InChIInChI=1S/C11H16N2O2.C4H6O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10;1-2-3-4(5)6/h4-6,8,13H,2-3,7,12H2,1H3;2-3H,1H3,(H,5,6)
InChIKeyVBHKSHNFKTYKPF-UHFFFAOYSA-N
XLogP1.85
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propanoic acid
CID 61499320
5-(1,3-benzodioxol-5-yl)-2,3-dimethylpentanoic acid
CID 79729013
(E)-N-(1,3-benzodioxol-5-ylmethyl)but-2-enamide
CID 70328335
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
(2R)-2-amino-N-[3-(1,3-benzodioxol-5-yl)propyl]propanamide
CID 14620802
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]-N,N-dimethylpropanamide
CID 60926380
2-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-methylbutanamide
CID 68690999
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanediamide
CID 173077983
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-en-2-amine
CID 115890316

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid (CID 131886135) is 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid is CC(CCc1ccc2c(c1)OCO2)NN.CC=CC(=O)O.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid?
The InChIKey is VBHKSHNFKTYKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C4H6O2/c1-8(13-12)2-3-9-4-5-10-11(6-9)15-7-14-10;1-2-3-4(5)6/h4-6,8,13H,2-3,7,12H2,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid?
4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)butan-2-ylhydrazine;but-2-enoic acid is sourced from PubChem (CID 131886135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).