3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol

C14H21NO3 — CID 115134094

IUPAC3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
SMILESCc1cc2c(cc1CNC(C)(C)CCO)OCO2
InChIInChI=1S/C14H21NO3/c1-10-6-12-13(18-9-17-12)7-11(10)8-15-14(2,3)4-5-16/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyHNVKLDDDSMEOMW-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.97
Rot. Bonds5

About 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol

3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol (PubChem CID 115134094) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
PubChem CID115134094
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
SMILESCc1cc2c(cc1CNC(C)(C)CCO)OCO2
InChIInChI=1S/C14H21NO3/c1-10-6-12-13(18-9-17-12)7-11(10)8-15-14(2,3)4-5-16/h6-7,15-16H,4-5,8-9H2,1-3H3
InChIKeyHNVKLDDDSMEOMW-UHFFFAOYSA-N
XLogP1.97
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol?
The IUPAC name of 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol (CID 115134094) is 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol is Cc1cc2c(cc1CNC(C)(C)CCO)OCO2.
What is the InChIKey of 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol?
The InChIKey is HNVKLDDDSMEOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10-6-12-13(18-9-17-12)7-11(10)8-15-14(2,3)4-5-16/h6-7,15-16H,4-5,8-9H2,1-3H3.
What are the key properties of 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol?
3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol has a molecular weight of 251.33 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol is sourced from PubChem (CID 115134094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).