3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol

C15H23NO3 — CID 115134282

IUPAC3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
SMILESCc1cc2c(cc1CCNC(C)(C)CCO)OCO2
InChIInChI=1S/C15H23NO3/c1-11-8-13-14(19-10-18-13)9-12(11)4-6-16-15(2,3)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3
InChIKeyPLAUQSFMUBRKTE-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.02
Rot. Bonds6

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

3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol (PubChem CID 115134282) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
PubChem CID115134282
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol
SMILESCc1cc2c(cc1CCNC(C)(C)CCO)OCO2
InChIInChI=1S/C15H23NO3/c1-11-8-13-14(19-10-18-13)9-12(11)4-6-16-15(2,3)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3
InChIKeyPLAUQSFMUBRKTE-UHFFFAOYSA-N
XLogP2.02
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-3-[(6-methyl-1,3-benzodioxol-5-yl)methylamino]butan-1-ol
CID 115134094
2-amino-2-methyl-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115152763
N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]acetamide
CID 115191234
methyl N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]carbamate
CID 115190728
2-amino-3-hydroxy-N-[2-(6-methyl-1,3-benzodioxol-5-yl)ethyl]propanamide
CID 115180111
3,3-dimethyl-4-(6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 116925179
[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]methanol
CID 115229229
2-methyl-1-[methyl-[(6-methyl-1,3-benzodioxol-5-yl)methyl]amino]propan-2-ol
CID 115137051
3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]propanenitrile
CID 115231159
4-(6-methyl-1,3-benzodioxol-5-yl)pentane-1,4-diol
CID 116861636
3-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]-3-methylbutan-1-ol
CID 115134261
3-(6-methyl-1,3-benzodioxol-5-yl)propanenitrile
CID 116927389

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol?
The IUPAC name of 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol (CID 115134282) is 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol.
What is the SMILES notation for 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol?
The canonical SMILES for 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol is Cc1cc2c(cc1CCNC(C)(C)CCO)OCO2.
What is the InChIKey of 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol?
The InChIKey is PLAUQSFMUBRKTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11-8-13-14(19-10-18-13)9-12(11)4-6-16-15(2,3)5-7-17/h8-9,16-17H,4-7,10H2,1-3H3.
What are the key properties of 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol?
3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol has a molecular weight of 265.35 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[2-(6-methyl-1,3-benzodioxol-5-yl)ethylamino]butan-1-ol is sourced from PubChem (CID 115134282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).