(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine

C12H15NO3 — CID 171236136

IUPAC(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-4-9(13)8-5-10(14-2)12-11(6-8)15-7-16-12/h3,5-6,9H,1,4,7,13H2,2H3/t9-/m0/s1
InChIKeySOQKYKZZTHPPBC-VIFPVBQESA-N
MW221.26 g/mol
LogP2.00
Rot. Bonds4

About (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine

(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine (PubChem CID 171236136) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
PubChem CID171236136
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cc(OC)c2c(c1)OCO2
InChIInChI=1S/C12H15NO3/c1-3-4-9(13)8-5-10(14-2)12-11(6-8)15-7-16-12/h3,5-6,9H,1,4,7,13H2,2H3/t9-/m0/s1
InChIKeySOQKYKZZTHPPBC-VIFPVBQESA-N
XLogP2.00
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
prop-2-enyl N-[2-iodo-2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 175078872
(1S)-1-(3,4-dimethoxyphenyl)but-3-en-1-amine
CID 11521312
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
CID 171266258
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
methyl (3S)-3-amino-3-(7-methoxy-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate
CID 171251881
(R)-(7-methoxy-1,3-benzodioxol-5-yl)-piperidin-4-ylmethanamine;hydrochloride
CID 171314751

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine (CID 171236136) is (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine is C=CC[C@H](N)c1cc(OC)c2c(c1)OCO2.
What is the InChIKey of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine?
The InChIKey is SOQKYKZZTHPPBC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-4-9(13)8-5-10(14-2)12-11(6-8)15-7-16-12/h3,5-6,9H,1,4,7,13H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine?
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine has a molecular weight of 221.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine is sourced from PubChem (CID 171236136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).