2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine

C12H16ClNO2 — CID 82084796

IUPAC2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
SMILESCN(C)C(CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO2/c1-14(2)10(8-13)9-3-4-11-12(7-9)16-6-5-15-11/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyLOOPMTZAJKNITD-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.30
Rot. Bonds3

About 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine

2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine (PubChem CID 82084796) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
PubChem CID82084796
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
SMILESCN(C)C(CCl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C12H16ClNO2/c1-14(2)10(8-13)9-3-4-11-12(7-9)16-6-5-15-11/h3-4,7,10H,5-6,8H2,1-2H3
InChIKeyLOOPMTZAJKNITD-UHFFFAOYSA-N
XLogP2.30
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 82081024
2-chloro-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylethanamine
CID 116952587
6-(1-chloropropyl)-2,3-dihydro-1,4-benzodioxine
CID 61083741
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
6-(3-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine
CID 66470243
6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-phenylethane-1,2-diamine
CID 43327451
azane;methane;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 159540292
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685
6-(1-bromopropyl)-2,3-dihydro-1,4-benzodioxine
CID 61098299
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
1-(1,3-benzodioxol-5-yl)-2-chloro-N-methylethanamine
CID 116952586

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine (CID 82084796) is 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine is CN(C)C(CCl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine?
The InChIKey is LOOPMTZAJKNITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-14(2)10(8-13)9-3-4-11-12(7-9)16-6-5-15-11/h3-4,7,10H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine?
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine has a molecular weight of 241.72 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 82084796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).