4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol

C13H20ClNO2 — CID 171261794

IUPAC4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-8(2)3-5-12(17)13(15)9-4-6-11(16)10(14)7-9/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyOLYIRSDGRRAPCH-QWHCGFSZSA-N
MW257.76 g/mol
LogP2.84
Rot. Bonds5

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

4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol (PubChem CID 171261794) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol.

Molecular Properties

Compound Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
PubChem CID171261794
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(O)c(Cl)c1
InChIInChI=1S/C13H20ClNO2/c1-8(2)3-5-12(17)13(15)9-4-6-11(16)10(14)7-9/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3/t12-,13+/m0/s1
InChIKeyOLYIRSDGRRAPCH-QWHCGFSZSA-N
XLogP2.84
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
4-[(1S,2R)-1-amino-2-hydroxyhexyl]-2-chlorophenol;hydrochloride
CID 171267478
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
4-[(1R,2S)-1-amino-2-hydroxypropyl]-2-chlorophenol
CID 131030201
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-nitrophenol
CID 171261153
(1R,2S)-1-amino-1-(4-chloro-3-nitrophenyl)-5-methylhexan-2-ol
CID 171262865
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171265755
4-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]-2-chloro-6-methoxyphenol
CID 171271429

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol?
The IUPAC name of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol (CID 171261794) is 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol.
What is the SMILES notation for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol?
The canonical SMILES for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol is CC(C)CC[C@H](O)[C@H](N)c1ccc(O)c(Cl)c1.
What is the InChIKey of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol?
The InChIKey is OLYIRSDGRRAPCH-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-8(2)3-5-12(17)13(15)9-4-6-11(16)10(14)7-9/h4,6-8,12-13,16-17H,3,5,15H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol?
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol has a molecular weight of 257.76 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol is sourced from PubChem (CID 171261794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).