2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol

C13H19NO3 — CID 115136774

IUPAC2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
SMILESCc1cc2c(cc1NCC(C)(C)O)OCCO2
InChIInChI=1S/C13H19NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)14-8-13(2,3)15/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyRJEWJVNXTQWJPJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.95
Rot. Bonds3

About 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol

2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol (PubChem CID 115136774) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
PubChem CID115136774
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
SMILESCc1cc2c(cc1NCC(C)(C)O)OCCO2
InChIInChI=1S/C13H19NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)14-8-13(2,3)15/h6-7,14-15H,4-5,8H2,1-3H3
InChIKeyRJEWJVNXTQWJPJ-UHFFFAOYSA-N
XLogP1.95
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
CID 115136804
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butan-1-ol
CID 115217387
2,2-dimethyl-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 110777998
[1-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]cyclopropyl]methanol
CID 115243248
2-methyl-2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propanoic acid
CID 115127775
1-(methylamino)-2-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-ol
CID 82476704
3-methyl-3-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,3-diamine
CID 115134462
4-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]butanoic acid
CID 115218455
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
3-methyl-2-[[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]butan-1-ol
CID 115251861

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol (CID 115136774) is 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol is Cc1cc2c(cc1NCC(C)(C)O)OCCO2.
What is the InChIKey of 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol?
The InChIKey is RJEWJVNXTQWJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-9-6-11-12(17-5-4-16-11)7-10(9)14-8-13(2,3)15/h6-7,14-15H,4-5,8H2,1-3H3.
What are the key properties of 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol?
2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol has a molecular weight of 237.30 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol is sourced from PubChem (CID 115136774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).