2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine

C16H17ClN2O2 — CID 154997385

IUPAC2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)c(Cl)c(N(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-7-12(18)16(17)13(8-10)19(2)11-3-4-14-15(9-11)21-6-5-20-14/h3-4,7-9H,5-6,18H2,1-2H3
InChIKeyLQOPPIBYUOGGSY-UHFFFAOYSA-N
MW304.78 g/mol
LogP3.77
Rot. Bonds2

About 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine

2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine (PubChem CID 154997385) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine
PubChem CID154997385
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine
SMILESCc1cc(N)c(Cl)c(N(C)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C16H17ClN2O2/c1-10-7-12(18)16(17)13(8-10)19(2)11-3-4-14-15(9-11)21-6-5-20-14/h3-4,7-9H,5-6,18H2,1-2H3
InChIKeyLQOPPIBYUOGGSY-UHFFFAOYSA-N
XLogP3.77
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-(3,4-dihydro-2H-chromen-6-yl)-1-N,4-dimethylbenzene-1,2-diamine
CID 115125003
N-methyl-N-oxido-2,3-dihydro-1,4-benzodioxin-6-amine
CID 163777810
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methylaniline
CID 82766369
4-amino-3-[1,3-benzodioxol-5-yl(methyl)amino]benzonitrile
CID 115127241
ethyl 2-[2,3-dihydro-1,4-benzodioxin-6-yl(methyl)amino]acetate
CID 115257264
ethane;7-methyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 145173589
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
2-chloro-3-N,3-N-bis(3,5-ditert-butylphenyl)-5-methylbenzene-1,3-diamine
CID 175590458
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methyloxamide
CID 115191645
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylacetamide
CID 110752776
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylazetidin-3-amine
CID 117040529
14,30-dimethyl-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(28),12(17),13,15,29,31-hexaene
CID 90365748

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine?
The IUPAC name of 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine (CID 154997385) is 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine?
The canonical SMILES for 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine is Cc1cc(N)c(Cl)c(N(C)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine?
The InChIKey is LQOPPIBYUOGGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-10-7-12(18)16(17)13(8-10)19(2)11-3-4-14-15(9-11)21-6-5-20-14/h3-4,7-9H,5-6,18H2,1-2H3.
What are the key properties of 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine?
2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine has a molecular weight of 304.78 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-N,5-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 154997385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).