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

C13H20N2O3 — CID 64602791

IUPAC6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCOCCC(C)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H20N2O3/c1-9(3-4-16-2)15-11-8-13-12(7-10(11)14)17-5-6-18-13/h7-9,15H,3-6,14H2,1-2H3
InChIKeyJCJLHCXBJLHLRX-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.88
Rot. Bonds5

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

6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (PubChem CID 64602791) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.

Molecular Properties

Compound Name6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
PubChem CID64602791
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
SMILESCOCCC(C)Nc1cc2c(cc1N)OCCO2
InChIInChI=1S/C13H20N2O3/c1-9(3-4-16-2)15-11-8-13-12(7-10(11)14)17-5-6-18-13/h7-9,15H,3-6,14H2,1-2H3
InChIKeyJCJLHCXBJLHLRX-UHFFFAOYSA-N
XLogP1.88
TPSA65.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-N-(1-methoxypropan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 43115374
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyethanesulfonamide
CID 55010119
6-amino-N-(4-methoxybutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103543193
4-N-(4-methoxybutan-2-yl)-2-methylbenzene-1,4-diamine
CID 19861688
5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
3-amino-4-(4-methoxybutan-2-ylamino)-N,N-dimethylbenzamide
CID 82990775
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-amine
CID 62790727
ethyl 4-amino-3-(4-methoxybutan-2-ylamino)benzoate
CID 82796647
N-(8-amino-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-methylbutane-1-sulfonamide
CID 63858004
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylbutanamide
CID 43548167
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The IUPAC name of 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine (CID 64602791) is 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine.
What is the SMILES notation for 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The canonical SMILES for 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is COCCC(C)Nc1cc2c(cc1N)OCCO2.
What is the InChIKey of 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
The InChIKey is JCJLHCXBJLHLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(3-4-16-2)15-11-8-13-12(7-10(11)14)17-5-6-18-13/h7-9,15H,3-6,14H2,1-2H3.
What are the key properties of 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine?
6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine has a molecular weight of 252.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methoxybutan-2-yl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine is sourced from PubChem (CID 64602791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).