4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol

C14H22ClNO3 — CID 171271429

IUPAC4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc([C@H](N)[C@H](O)CCC(C)C)cc(Cl)c1O
InChIInChI=1S/C14H22ClNO3/c1-8(2)4-5-11(17)13(16)9-6-10(15)14(18)12(7-9)19-3/h6-8,11,13,17-18H,4-5,16H2,1-3H3/t11-,13+/m1/s1
InChIKeyGJVNYQQXRZVXPP-YPMHNXCESA-N
MW287.79 g/mol
LogP2.85
Rot. Bonds6

About 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol

4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol (PubChem CID 171271429) has the molecular formula C14H22ClNO3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol.

Molecular Properties

Compound Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
PubChem CID171271429
Molecular FormulaC14H22ClNO3
Molecular Weight287.79 g/mol
Exact Mass287.13
IUPAC Name4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
SMILESCOc1cc([C@H](N)[C@H](O)CCC(C)C)cc(Cl)c1O
InChIInChI=1S/C14H22ClNO3/c1-8(2)4-5-11(17)13(16)9-6-10(15)14(18)12(7-9)19-3/h6-8,11,13,17-18H,4-5,16H2,1-3H3/t11-,13+/m1/s1
InChIKeyGJVNYQQXRZVXPP-YPMHNXCESA-N
XLogP2.85
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1R)-1-amino-2-methylbutyl]-2-chloro-6-methoxyphenol
CID 171215377
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
4-[(1S)-1-amino-2,2-difluoroethyl]-2-chloro-6-methoxyphenol;hydrochloride
CID 171251487
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
CID 171265966
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol
CID 171219341
2-chloro-4-[(1S)-1,2-diaminoethyl]-6-methoxyphenol;hydrochloride
CID 171215335
2-chloro-4-(1-hydroxybutyl)-6-methoxyphenol
CID 83950515
4-[(1S)-1-amino-4-methylpentyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219344
4-[(1S)-1-amino-2-methylbutyl]-2,6-dimethoxyphenol;hydrochloride
CID 171219342

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol?
The IUPAC name of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol (CID 171271429) is 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol.
What is the SMILES notation for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol?
The canonical SMILES for 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol is COc1cc([C@H](N)[C@H](O)CCC(C)C)cc(Cl)c1O.
What is the InChIKey of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol?
The InChIKey is GJVNYQQXRZVXPP-YPMHNXCESA-N. The full InChI is InChI=1S/C14H22ClNO3/c1-8(2)4-5-11(17)13(16)9-6-10(15)14(18)12(7-9)19-3/h6-8,11,13,17-18H,4-5,16H2,1-3H3/t11-,13+/m1/s1.
What are the key properties of 4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol?
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol has a molecular weight of 287.79 g/mol, XLogP of 2.85, 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]-2-chloro-6-methoxyphenol is sourced from PubChem (CID 171271429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).