1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol

C14H22N2O3 — CID 103838999

IUPAC1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNCc1cccc2c1OCO2
InChIInChI=1S/C14H22N2O3/c1-14(17,9-16(2)3)8-15-7-11-5-4-6-12-13(11)19-10-18-12/h4-6,15,17H,7-10H2,1-3H3
InChIKeyKYLGLTQEPBZRHZ-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.82
Rot. Bonds6

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

1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol (PubChem CID 103838999) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
PubChem CID103838999
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
SMILESCN(C)CC(C)(O)CNCc1cccc2c1OCO2
InChIInChI=1S/C14H22N2O3/c1-14(17,9-16(2)3)8-15-7-11-5-4-6-12-13(11)19-10-18-12/h4-6,15,17H,7-10H2,1-3H3
InChIKeyKYLGLTQEPBZRHZ-UHFFFAOYSA-N
XLogP0.82
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-methylpropane-1,2-diol
CID 66169590
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-difluoropropan-1-ol
CID 113462710
6-[[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]methyl]-1,3-benzodioxol-5-ol
CID 103839025
N-(1,3-benzodioxol-4-ylmethyl)-2,2-dimethylpropanamide
CID 61149994
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
1-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415496
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol (CID 103838999) is 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol is CN(C)CC(C)(O)CNCc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol?
The InChIKey is KYLGLTQEPBZRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-14(17,9-16(2)3)8-15-7-11-5-4-6-12-13(11)19-10-18-12/h4-6,15,17H,7-10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol?
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol has a molecular weight of 266.34 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol is sourced from PubChem (CID 103838999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).