(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol

C12H17NO3 — CID 131279088

IUPAC(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1cccc2c1OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,6-14)11(13)8-4-3-5-9-10(8)16-7-15-9/h3-5,11,14H,6-7,13H2,1-2H3/t11-/m0/s1
InChIKeyGLDWFWWMBSWJKN-NSHDSACASA-N
MW223.27 g/mol
LogP1.43
Rot. Bonds3

About (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol

(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol (PubChem CID 131279088) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
PubChem CID131279088
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
SMILESCC(C)(CO)[C@@H](N)c1cccc2c1OCO2
InChIInChI=1S/C12H17NO3/c1-12(2,6-14)11(13)8-4-3-5-9-10(8)16-7-15-9/h3-5,11,14H,6-7,13H2,1-2H3/t11-/m0/s1
InChIKeyGLDWFWWMBSWJKN-NSHDSACASA-N
XLogP1.43
TPSA64.71 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 ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
2-[1-(1,3-benzodioxol-4-yl)ethylamino]ethanol
CID 167758357
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
3-[(1R)-1-amino-3-hydroxy-2,2-dimethylpropyl]benzene-1,2-diol
CID 131376130
(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-ethylphenol
CID 171253883
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-methylpentan-2-ol;hydrochloride
CID 171264923

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol?
The IUPAC name of (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol (CID 131279088) is (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol?
The canonical SMILES for (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol is CC(C)(CO)[C@@H](N)c1cccc2c1OCO2.
What is the InChIKey of (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol?
The InChIKey is GLDWFWWMBSWJKN-NSHDSACASA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,6-14)11(13)8-4-3-5-9-10(8)16-7-15-9/h3-5,11,14H,6-7,13H2,1-2H3/t11-/m0/s1.
What are the key properties of (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol?
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol has a molecular weight of 223.27 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 131279088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).