(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol

C16H27NO4 — CID 171267047

IUPAC(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
SMILESCOc1cc(OC)c([C@H](N)[C@H](O)CCC(C)C)c(OC)c1
InChIInChI=1S/C16H27NO4/c1-10(2)6-7-12(18)16(17)15-13(20-4)8-11(19-3)9-14(15)21-5/h8-10,12,16,18H,6-7,17H2,1-5H3/t12-,16-/m1/s1
InChIKeyFPZPHKIKEKAQCE-MLGOLLRUSA-N
MW297.40 g/mol
LogP2.51
Rot. Bonds8

About (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol

(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol (PubChem CID 171267047) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
PubChem CID171267047
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
SMILESCOc1cc(OC)c([C@H](N)[C@H](O)CCC(C)C)c(OC)c1
InChIInChI=1S/C16H27NO4/c1-10(2)6-7-12(18)16(17)15-13(20-4)8-11(19-3)9-14(15)21-5/h8-10,12,16,18H,6-7,17H2,1-5H3/t12-,16-/m1/s1
InChIKeyFPZPHKIKEKAQCE-MLGOLLRUSA-N
XLogP2.51
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
4-[(1R,2S)-1-amino-2-hydroxypentyl]-3,5-dimethoxyphenol
CID 171263078
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-3-phenyl-1-(2,4,6-trimethoxyphenyl)propan-2-ol;hydrochloride
CID 171267050
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
2-methyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116933123
(1R,2S)-1-amino-1-(2-methoxynaphthalen-1-yl)-5-methylhexan-2-ol;hydrochloride
CID 171264846
4-[(1R,2S)-1-amino-2-hydroxyhexyl]-3,5-dimethoxyphenol;hydrochloride
CID 171263081
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171261336
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171267020
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol (CID 171267047) is (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol is COc1cc(OC)c([C@H](N)[C@H](O)CCC(C)C)c(OC)c1.
What is the InChIKey of (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol?
The InChIKey is FPZPHKIKEKAQCE-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H27NO4/c1-10(2)6-7-12(18)16(17)15-13(20-4)8-11(19-3)9-14(15)21-5/h8-10,12,16,18H,6-7,17H2,1-5H3/t12-,16-/m1/s1.
What are the key properties of (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol?
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol has a molecular weight of 297.40 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol is sourced from PubChem (CID 171267047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).