2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol

C12H17NO3 — CID 115136804

IUPAC2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
SMILESCc1cc2c(cc1NCC(C)(C)O)OCO2
InChIInChI=1S/C12H17NO3/c1-8-4-10-11(16-7-15-10)5-9(8)13-6-12(2,3)14/h4-5,13-14H,6-7H2,1-3H3
InChIKeyWKHJYIPHIWOPOF-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.91
Rot. Bonds3

About 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol

2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol (PubChem CID 115136804) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
PubChem CID115136804
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol
SMILESCc1cc2c(cc1NCC(C)(C)O)OCO2
InChIInChI=1S/C12H17NO3/c1-8-4-10-11(16-7-15-10)5-9(8)13-6-12(2,3)14/h4-5,13-14H,6-7H2,1-3H3
InChIKeyWKHJYIPHIWOPOF-UHFFFAOYSA-N
XLogP1.91
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.91
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-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]propan-2-ol
CID 115136774
methyl 2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115233605
2-N,2-dimethyl-1-N-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propane-1,2-diamine
CID 115222020
2-methyl-2-N-(6-methyl-1,3-benzodioxol-5-yl)propane-1,2-diamine
CID 115131703
3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propane-1-thiol
CID 115224661
ethyl 2-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoate
CID 115128705
1-(4,5-dimethoxy-2-methylanilino)-2-methylpropan-2-ol
CID 115136773
2-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]propanoic acid
CID 115219286
2,2-dimethyl-3-[(6-methyl-1,3-benzodioxol-5-yl)amino]-3-oxopropanoic acid
CID 115163959
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
6-methyl-N-propan-2-yl-1,3-benzodioxol-5-amine
CID 83698244
2-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethanol
CID 82492557

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol?
The IUPAC name of 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol (CID 115136804) is 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol.
What is the SMILES notation for 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol?
The canonical SMILES for 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol is Cc1cc2c(cc1NCC(C)(C)O)OCO2.
What is the InChIKey of 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol?
The InChIKey is WKHJYIPHIWOPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-8-4-10-11(16-7-15-10)5-9(8)13-6-12(2,3)14/h4-5,13-14H,6-7H2,1-3H3.
What are the key properties of 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol?
2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol has a molecular weight of 223.27 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-methyl-1,3-benzodioxol-5-yl)amino]propan-2-ol is sourced from PubChem (CID 115136804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).