1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine

C16H25ClN2O2 — CID 43571924

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
SMILESCCCC(C)N(C)C(CN)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H25ClN2O2/c1-4-5-11(2)19(3)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,4-7,10,18H2,1-3H3
InChIKeyAMWWAOAKNXTFTQ-UHFFFAOYSA-N
MW312.84 g/mol
LogP3.23
Rot. Bonds6

About 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine (PubChem CID 43571924) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
PubChem CID43571924
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
SMILESCCCC(C)N(C)C(CN)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C16H25ClN2O2/c1-4-5-11(2)19(3)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,4-7,10,18H2,1-3H3
InChIKeyAMWWAOAKNXTFTQ-UHFFFAOYSA-N
XLogP3.23
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine with MolForge

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Related Compounds

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethyl-N-methylethane-1,2-diamine
CID 43263222
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43804523
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylpentan-1-ol
CID 65150991
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
1-(7-chloro-1,3-benzodioxol-5-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 43294662
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-hydroxyacetate
CID 62215193
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-fluoro-3-hydroxypropanoate
CID 79366550
2-amino-1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylbutan-1-ol
CID 113291524
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
ethyl 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(propylamino)acetate
CID 60795378
2-(butan-2-ylamino)-2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide
CID 61024124
5-amino-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)pentan-2-ol
CID 81422475

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine (CID 43571924) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine is CCCC(C)N(C)C(CN)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
The InChIKey is AMWWAOAKNXTFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-4-5-11(2)19(3)14(10-18)12-8-13(17)16-15(9-12)20-6-7-21-16/h8-9,11,14H,4-7,10,18H2,1-3H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine has a molecular weight of 312.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-methyl-N-pentan-2-ylethane-1,2-diamine is sourced from PubChem (CID 43571924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).