4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride

C14H24ClNO3 — CID 171267020

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cc(O)ccc1[C@H](N)[C@H](O)CCC(C)C.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-9(2)4-7-12(17)14(15)11-6-5-10(16)8-13(11)18-3;/h5-6,8-9,12,14,16-17H,4,7,15H2,1-3H3;1H/t12-,14+;/m1./s1
InChIKeyNPMQSIIVYNSHLZ-OJMBIDBESA-N
MW289.80 g/mol
LogP2.62
Rot. Bonds6

About 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride

4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride (PubChem CID 171267020) has the molecular formula C14H24ClNO3 and a molecular weight of 289.80 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
PubChem CID171267020
Molecular FormulaC14H24ClNO3
Molecular Weight289.80 g/mol
Exact Mass289.14
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cc(O)ccc1[C@H](N)[C@H](O)CCC(C)C.Cl
InChIInChI=1S/C14H23NO3.ClH/c1-9(2)4-7-12(17)14(15)11-6-5-10(16)8-13(11)18-3;/h5-6,8-9,12,14,16-17H,4,7,15H2,1-3H3;1H/t12-,14+;/m1./s1
InChIKeyNPMQSIIVYNSHLZ-OJMBIDBESA-N
XLogP2.62
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.80
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride
CID 171261336
4-[(1S,2R)-1-amino-2-hydroxypropyl]-3-methoxyphenol;hydrochloride
CID 171266996
4-[(1R,2S)-1-amino-2-hydroxy-3-methylbutyl]-3-methoxyphenol
CID 171261323
(1R,2S)-1-amino-1-(5-fluoro-2-methoxyphenyl)-5-methylhexan-2-ol
CID 171262543
(1S,2R)-1-amino-1-(2,3-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171266758
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
(1R,2S)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264606
4-[(1R)-1-amino-4-hydroxybutyl]-3-methoxyphenol
CID 171200778
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
4-[(1R)-1,4-diaminobutyl]-3-methoxyphenol
CID 171200731
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol
CID 171267047

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride (CID 171267020) is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride is COc1cc(O)ccc1[C@H](N)[C@H](O)CCC(C)C.Cl.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride?
The InChIKey is NPMQSIIVYNSHLZ-OJMBIDBESA-N. The full InChI is InChI=1S/C14H23NO3.ClH/c1-9(2)4-7-12(17)14(15)11-6-5-10(16)8-13(11)18-3;/h5-6,8-9,12,14,16-17H,4,7,15H2,1-3H3;1H/t12-,14+;/m1./s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride?
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride has a molecular weight of 289.80 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171267020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).