(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride

C15H24ClNO4 — CID 171266258

IUPAC(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)CCC(C)C)cc2c1OCO2.Cl
InChIInChI=1S/C15H23NO4.ClH/c1-9(2)4-5-11(17)14(16)10-6-12(18-3)15-13(7-10)19-8-20-15;/h6-7,9,11,14,17H,4-5,8,16H2,1-3H3;1H/t11-,14+;/m0./s1
InChIKeyIZFQRXDXIAZNDG-YECZQDJWSA-N
MW317.81 g/mol
LogP2.64
Rot. Bonds6

About (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride (PubChem CID 171266258) has the molecular formula C15H24ClNO4 and a molecular weight of 317.81 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
PubChem CID171266258
Molecular FormulaC15H24ClNO4
Molecular Weight317.81 g/mol
Exact Mass317.14
IUPAC Name(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride
SMILESCOc1cc([C@@H](N)[C@@H](O)CCC(C)C)cc2c1OCO2.Cl
InChIInChI=1S/C15H23NO4.ClH/c1-9(2)4-5-11(17)14(16)10-6-12(18-3)15-13(7-10)19-8-20-15;/h6-7,9,11,14,17H,4-5,8,16H2,1-3H3;1H/t11-,14+;/m0./s1
InChIKeyIZFQRXDXIAZNDG-YECZQDJWSA-N
XLogP2.64
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.81
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride with MolForge

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Related Compounds

(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
(1R,2S)-2-amino-1-cyclopropyl-2-(7-methoxy-1,3-benzodioxol-5-yl)ethanol
CID 171271899
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,3-diamine;hydrochloride
CID 171236126
(1R,2S)-1-(7-methoxy-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 71408272
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
1-(7-methoxy-1,3-benzodioxol-5-yl)hexan-1-ol
CID 113480948
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
(1S)-1-(7-methoxy-1,3-benzodioxol-5-yl)but-3-en-1-amine
CID 171236136
(1S)-1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 131600341
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride (CID 171266258) is (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride is COc1cc([C@@H](N)[C@@H](O)CCC(C)C)cc2c1OCO2.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride?
The InChIKey is IZFQRXDXIAZNDG-YECZQDJWSA-N. The full InChI is InChI=1S/C15H23NO4.ClH/c1-9(2)4-5-11(17)14(16)10-6-12(18-3)15-13(7-10)19-8-20-15;/h6-7,9,11,14,17H,4-5,8,16H2,1-3H3;1H/t11-,14+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride has a molecular weight of 317.81 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171266258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).