(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine

C13H17NO2 — CID 131323428

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cccc2c1OCCO2
InChIInChI=1S/C13H17NO2/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,11H,1,6-8,14H2,2H3/t11-/m0/s1
InChIKeyKPHCFVROCGNLQL-NSHDSACASA-N
MW219.28 g/mol
LogP2.42
Rot. Bonds3

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine (PubChem CID 131323428) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
PubChem CID131323428
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1cccc2c1OCCO2
InChIInChI=1S/C13H17NO2/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,11H,1,6-8,14H2,2H3/t11-/m0/s1
InChIKeyKPHCFVROCGNLQL-NSHDSACASA-N
XLogP2.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate
CID 171213622
ethyl (3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-5-yl)propanoate;hydrochloride
CID 171213623
(2S)-2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol;hydrochloride
CID 171213621
(1R)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-fluoroethanamine
CID 130673960
(4S)-4-amino-4-(2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-ol;hydrochloride
CID 171233250
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538966
[1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylidenepentyl]hydrazine
CID 105320330
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 130684063
2-amino-2-(2,3-dihydro-1,4-benzodioxin-5-yl)acetic acid
CID 82395199
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377270
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanamine
CID 68796634
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(1-methylpyrazol-3-yl)ethanamine
CID 105174996

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine (CID 131323428) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1cccc2c1OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine?
The InChIKey is KPHCFVROCGNLQL-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO2/c1-9(2)8-11(14)10-4-3-5-12-13(10)16-7-6-15-12/h3-5,11H,1,6-8,14H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine has a molecular weight of 219.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131323428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).