3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol

C13H21NO2 — CID 171260899

IUPAC3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(O)c1
InChIInChI=1S/C13H21NO2/c1-9(2)6-7-12(16)13(14)10-4-3-5-11(15)8-10/h3-5,8-9,12-13,15-16H,6-7,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyOFLBFZFBTBPBJG-QWHCGFSZSA-N
MW223.32 g/mol
LogP2.19
Rot. Bonds5

About 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol

3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol (PubChem CID 171260899) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol.

Molecular Properties

Compound Name3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
PubChem CID171260899
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(O)c1
InChIInChI=1S/C13H21NO2/c1-9(2)6-7-12(16)13(14)10-4-3-5-11(15)8-10/h3-5,8-9,12-13,15-16H,6-7,14H2,1-2H3/t12-,13+/m0/s1
InChIKeyOFLBFZFBTBPBJG-QWHCGFSZSA-N
XLogP2.19
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
3-[(1S,2R)-1-amino-2-hydroxypentyl]phenol;hydrochloride
CID 171162121
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
3-[(1S)-1-amino-4-methylpentyl]phenol;hydrochloride
CID 171218072
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
3-[(1S,2S)-1,2-diaminopropyl]phenol
CID 130820529
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2,6-diiodophenol
CID 171265966

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol?
The IUPAC name of 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol (CID 171260899) is 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol.
What is the SMILES notation for 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol?
The canonical SMILES for 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol is CC(C)CC[C@H](O)[C@H](N)c1cccc(O)c1.
What is the InChIKey of 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol?
The InChIKey is OFLBFZFBTBPBJG-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9(2)6-7-12(16)13(14)10-4-3-5-11(15)8-10/h3-5,8-9,12-13,15-16H,6-7,14H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol?
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol has a molecular weight of 223.32 g/mol, XLogP of 2.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol is sourced from PubChem (CID 171260899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).