2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine

C12H16ClNO3 — CID 117397885

IUPAC2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
SMILESCNCCc1c(Cl)c(OC)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c1-14-4-3-8-11(13)9(15-2)7-10-12(8)17-6-5-16-10/h7,14H,3-6H2,1-2H3
InChIKeyMRDAJYXWQYZTCQ-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.88
Rot. Bonds4

About 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine

2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine (PubChem CID 117397885) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
PubChem CID117397885
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
SMILESCNCCc1c(Cl)c(OC)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO3/c1-14-4-3-8-11(13)9(15-2)7-10-12(8)17-6-5-16-10/h7,14H,3-6H2,1-2H3
InChIKeyMRDAJYXWQYZTCQ-UHFFFAOYSA-N
XLogP1.88
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
methyl 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetate
CID 117466340
1-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117392155
(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 117392263
2-(2-chloro-3,4,6-trimethoxyphenyl)-N-methylethanamine
CID 117403574
O-[(6-fluoro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)methyl]hydroxylamine
CID 117329921
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
N-[2-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]ethyl]-4-methoxybenzamide
CID 55880096
3-chloro-4-fluoro-6-methoxy-2-[2-(methylamino)ethyl]phenol
CID 117339653
2-(7-chloro-1,3-benzodioxol-5-yl)-N-methylethanamine
CID 64868326
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(4-methoxyphenyl)methanamine
CID 30610505
3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N,2-dimethylprop-2-en-1-amine
CID 79340671

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine?
The IUPAC name of 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine (CID 117397885) is 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine.
What is the SMILES notation for 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine?
The canonical SMILES for 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine is CNCCc1c(Cl)c(OC)cc2c1OCCO2.
What is the InChIKey of 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine?
The InChIKey is MRDAJYXWQYZTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-14-4-3-8-11(13)9(15-2)7-10-12(8)17-6-5-16-10/h7,14H,3-6H2,1-2H3.
What are the key properties of 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine?
2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine has a molecular weight of 257.72 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine is sourced from PubChem (CID 117397885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).