(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine

C12H16N2O3 — CID 66517897

IUPAC(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESC=Cc1cc2c(c(OC)c1[C@H](N)CN)OCO2
InChIInChI=1S/C12H16N2O3/c1-3-7-4-9-11(17-6-16-9)12(15-2)10(7)8(14)5-13/h3-4,8H,1,5-6,13-14H2,2H3/t8-/m1/s1
InChIKeyZXZRUFKMOXNXPM-MRVPVSSYSA-N
MW236.27 g/mol
LogP1.03
Rot. Bonds4

About (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine

(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine (PubChem CID 66517897) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
PubChem CID66517897
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine
SMILESC=Cc1cc2c(c(OC)c1[C@H](N)CN)OCO2
InChIInChI=1S/C12H16N2O3/c1-3-7-4-9-11(17-6-16-9)12(15-2)10(7)8(14)5-13/h3-4,8H,1,5-6,13-14H2,2H3/t8-/m1/s1
InChIKeyZXZRUFKMOXNXPM-MRVPVSSYSA-N
XLogP1.03
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethoxy-6-prop-1-enyl-1,3-benzodioxole
CID 53397162
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
5-ethenyl-6-methoxy-1,3-benzodioxole
CID 102182518
3-amino-3-(6-fluoro-5-methoxy-1,3-benzodioxol-4-yl)propan-1-ol
CID 84703771
4,5-dimethoxy-6-methyl-1,3-benzodioxole
CID 59720306
1-[7-methoxy-6-(4-methoxy-6-prop-2-enyl-1,3-benzodioxol-5-yl)-1,3-benzodioxol-5-yl]prop-2-en-1-ol
CID 135035142
(4-methoxy-1,3-benzodioxol-5-yl)methanamine
CID 21294011
2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)acetonitrile
CID 84790456
4-ethenyl-6-ethyl-1,3-benzodioxole
CID 89425863
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
2-(7-methoxy-6-methyl-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 45097791

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine (CID 66517897) is (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine is C=Cc1cc2c(c(OC)c1[C@H](N)CN)OCO2.
What is the InChIKey of (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
The InChIKey is ZXZRUFKMOXNXPM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-3-7-4-9-11(17-6-16-9)12(15-2)10(7)8(14)5-13/h3-4,8H,1,5-6,13-14H2,2H3/t8-/m1/s1.
What are the key properties of (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine?
(1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine has a molecular weight of 236.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-ethenyl-4-methoxy-1,3-benzodioxol-5-yl)ethane-1,2-diamine is sourced from PubChem (CID 66517897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).