(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol

C12H16BrNO3 — CID 124513007

IUPAC(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
SMILESC[C@H](CO)CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H16BrNO3/c1-8(6-15)4-14-5-9-2-10(13)12-11(3-9)16-7-17-12/h2-3,8,14-15H,4-7H2,1H3/t8-/m0/s1
InChIKeyOKUDOFPRKWUTFF-QMMMGPOBSA-N
MW302.17 g/mol
LogP1.90
Rot. Bonds5

About (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol

(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol (PubChem CID 124513007) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
PubChem CID124513007
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol
SMILESC[C@H](CO)CNCc1cc(Br)c2c(c1)OCO2
InChIInChI=1S/C12H16BrNO3/c1-8(6-15)4-14-5-9-2-10(13)12-11(3-9)16-7-17-12/h2-3,8,14-15H,4-7H2,1H3/t8-/m0/s1
InChIKeyOKUDOFPRKWUTFF-QMMMGPOBSA-N
XLogP1.90
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2,3-dimethylbutan-1-amine
CID 64570670
3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731625
3-(1,3-benzodioxol-5-ylmethylamino)-2-methylpropan-1-ol
CID 65034367
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
5-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]pentan-1-ol
CID 107302875
(2S)-1-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]propan-2-ol
CID 93081738
N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 86978924
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-2-methoxyethanamine
CID 43087464
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methoxypropan-1-amine
CID 43087480
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-3-methylpentan-2-amine
CID 54949952
1-(7-bromo-1,3-benzodioxol-5-yl)-N-methoxymethanamine
CID 78917104
(1S)-N'-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(3-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 52505689

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol?
The IUPAC name of (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol (CID 124513007) is (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol is C[C@H](CO)CNCc1cc(Br)c2c(c1)OCO2.
What is the InChIKey of (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol?
The InChIKey is OKUDOFPRKWUTFF-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(6-15)4-14-5-9-2-10(13)12-11(3-9)16-7-17-12/h2-3,8,14-15H,4-7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol?
(2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol has a molecular weight of 302.17 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 124513007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).