6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

C14H22N2O2 — CID 113471586

IUPAC6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCCCC(C)(C)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C14H22N2O2/c1-4-5-14(2,3)16-11-9-13-12(8-10(11)15)17-6-7-18-13/h8-9,16H,4-7,15H2,1-3H3
InChIKeyMDSOOZLCVPNXIB-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.03
Rot. Bonds4

About 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine

6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 113471586) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID113471586
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCCCC(C)(C)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C14H22N2O2/c1-4-5-14(2,3)16-11-9-13-12(8-10(11)15)17-6-7-18-13/h8-9,16H,4-7,15H2,1-3H3
InChIKeyMDSOOZLCVPNXIB-UHFFFAOYSA-N
XLogP3.03
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-2-(hydroxymethyl)propane-1,3-diol
CID 107845728
6-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 115515255
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethylpropanamide
CID 43548135
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1-sulfonamide
CID 43550625
3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
CID 106113840
6-N-(2-methylsulfonylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 54934736
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)octanamide
CID 43548138
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
6-N-(methylsulfamoyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 114804542
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
4-amino-N-methyl-3-(2-methylpentan-2-ylamino)benzamide
CID 113471567

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 113471586) is 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is CCCC(C)(C)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is MDSOOZLCVPNXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-5-14(2,3)16-11-9-13-12(8-10(11)15)17-6-7-18-13/h8-9,16H,4-7,15H2,1-3H3.
What are the key properties of 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 250.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-methylpentan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 113471586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).