6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine

C12H16N2O2 — CID 18388229

IUPAC6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine
SMILESCNCC/C=C/c1cc(N)c2c(c1)OCO2
InChIInChI=1S/C12H16N2O2/c1-14-5-3-2-4-9-6-10(13)12-11(7-9)15-8-16-12/h2,4,6-7,14H,3,5,8,13H2,1H3/b4-2+
InChIKeyKZCXAMXHUWUJQH-DUXPYHPUSA-N
MW220.27 g/mol
LogP1.62
Rot. Bonds4

About 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine

6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine (PubChem CID 18388229) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine.

Molecular Properties

Compound Name6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine
PubChem CID18388229
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine
SMILESCNCC/C=C/c1cc(N)c2c(c1)OCO2
InChIInChI=1S/C12H16N2O2/c1-14-5-3-2-4-9-6-10(13)12-11(7-9)15-8-16-12/h2,4,6-7,14H,3,5,8,13H2,1H3/b4-2+
InChIKeyKZCXAMXHUWUJQH-DUXPYHPUSA-N
XLogP1.62
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-Methyl-1,3-dioxaindan-5-amine
CID 12445340
(2E)-N-(2-Methylpropyl)-3-(7-nitro-1,3-benzodioxol-5-yl)-2-propenamide
CID 71498827
5-[(Z)-2-(3-amino-4-methoxyphenyl)ethenyl]-2,3-dimethoxyaniline
CID 11558484
N-(1,3-benzodioxol-5-ylmethyl)-3-methylaniline
CID 759624
7-Amino-2,2-difluoro-1,3-benzodioxole-5-carbonitrile
CID 131316515
2,2-Difluoro-5-methyl-1,3-benzodioxol-4-amine;ethane
CID 155691970
6-[(E)-2-(4,4-difluorocyclohexyl)ethenyl]-1,3-benzodioxol-4-amine
CID 166073434
2-[3-(Trifluoromethyl)phenoxy]-1,3-benzodioxol-4-amine
CID 175795190
N-(1,3-benzodioxol-5-ylmethyl)-3-(difluoromethoxy)aniline
CID 43698950
N-(1,3-benzodioxol-5-ylmethyl)-4-fluoro-2-methoxyaniline
CID 61516521
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxyaniline
CID 80212336
1-N-(1,3-benzodioxol-5-ylmethyl)-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107259189

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine?
The IUPAC name of 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine (CID 18388229) is 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine.
What is the SMILES notation for 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine?
The canonical SMILES for 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine is CNCC/C=C/c1cc(N)c2c(c1)OCO2.
What is the InChIKey of 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine?
The InChIKey is KZCXAMXHUWUJQH-DUXPYHPUSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-14-5-3-2-4-9-6-10(13)12-11(7-9)15-8-16-12/h2,4,6-7,14H,3,5,8,13H2,1H3/b4-2+.
What are the key properties of 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine?
6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine has a molecular weight of 220.27 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4-(methylamino)but-1-enyl]-1,3-benzodioxol-4-amine is sourced from PubChem (CID 18388229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).