(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol

C15H25NO3 — CID 171267104

IUPAC(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
SMILESCOc1cccc(OC)c1[C@H](N)[C@H](O)CCC(C)C
InChIInChI=1S/C15H25NO3/c1-10(2)8-9-11(17)15(16)14-12(18-3)6-5-7-13(14)19-4/h5-7,10-11,15,17H,8-9,16H2,1-4H3/t11-,15-/m1/s1
InChIKeyLOTWJITTZRGSNY-IAQYHMDHSA-N
MW267.37 g/mol
LogP2.50
Rot. Bonds7

About (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol

(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol (PubChem CID 171267104) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
PubChem CID171267104
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
SMILESCOc1cccc(OC)c1[C@H](N)[C@H](O)CCC(C)C
InChIInChI=1S/C15H25NO3/c1-10(2)8-9-11(17)15(16)14-12(18-3)6-5-7-13(14)19-4/h5-7,10-11,15,17H,8-9,16H2,1-4H3/t11-,15-/m1/s1
InChIKeyLOTWJITTZRGSNY-IAQYHMDHSA-N
XLogP2.50
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
CID 171267047
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1R,2S)-1-amino-1-(2-methoxynaphthalen-1-yl)-5-methylhexan-2-ol;hydrochloride
CID 171264846
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)butan-2-ol
CID 171267082
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)propan-2-ol;hydrochloride
CID 171261396
(1R,2S)-1-amino-1-(2,6-dimethoxyphenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171261422
(1R,2S)-1-amino-1-(2-ethoxyphenyl)-5-methylhexan-2-ol
CID 171261737
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171267020
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171261336

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol (CID 171267104) is (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol is COc1cccc(OC)c1[C@H](N)[C@H](O)CCC(C)C.
What is the InChIKey of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol?
The InChIKey is LOTWJITTZRGSNY-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)8-9-11(17)15(16)14-12(18-3)6-5-7-13(14)19-4/h5-7,10-11,15,17H,8-9,16H2,1-4H3/t11-,15-/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol?
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol has a molecular weight of 267.37 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol is sourced from PubChem (CID 171267104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).