3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol

C14H21NO3 — CID 114155406

IUPAC3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCc1cccc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-13(2,14(3,4)16)15-8-10-6-5-7-11-12(10)18-9-17-11/h5-7,15-16H,8-9H2,1-4H3
InChIKeyRLZOXWIUBCYBOS-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.05
Rot. Bonds4

About 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol

3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol (PubChem CID 114155406) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
PubChem CID114155406
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
SMILESCC(C)(O)C(C)(C)NCc1cccc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-13(2,14(3,4)16)15-8-10-6-5-7-11-12(10)18-9-17-11/h5-7,15-16H,8-9H2,1-4H3
InChIKeyRLZOXWIUBCYBOS-UHFFFAOYSA-N
XLogP2.05
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-4-ylmethylamino)-2-(hydroxymethyl)propane-1,3-diol
CID 107850799
2-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 111432902
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
2-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]phenol
CID 106185668
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
2-amino-N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutanamide
CID 76895703
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol?
The IUPAC name of 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol (CID 114155406) is 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol is CC(C)(O)C(C)(C)NCc1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol?
The InChIKey is RLZOXWIUBCYBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-13(2,14(3,4)16)15-8-10-6-5-7-11-12(10)18-9-17-11/h5-7,15-16H,8-9H2,1-4H3.
What are the key properties of 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol?
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol has a molecular weight of 251.33 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114155406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).