(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol

C16H27NO — CID 171261237

IUPAC(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-11(2)5-10-15(18)16(17)14-8-6-13(7-9-14)12(3)4/h6-9,11-12,15-16,18H,5,10,17H2,1-4H3/t15-,16+/m0/s1
InChIKeyDQDMALIOGMZZNQ-JKSUJKDBSA-N
MW249.40 g/mol
LogP3.61
Rot. Bonds6

About (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol

(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol (PubChem CID 171261237) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
PubChem CID171261237
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H27NO/c1-11(2)5-10-15(18)16(17)14-8-6-13(7-9-14)12(3)4/h6-9,11-12,15-16,18H,5,10,17H2,1-4H3/t15-,16+/m0/s1
InChIKeyDQDMALIOGMZZNQ-JKSUJKDBSA-N
XLogP3.61
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,2S)-1-amino-1-(4-iodophenyl)-5-methylhexan-2-ol
CID 171261951
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794
(1S,2R)-1-amino-1-(4-propan-2-ylphenyl)butan-2-ol;hydrochloride
CID 171162399
(1R,2S)-1-amino-1-(3-chloro-4-fluorophenyl)-5-methylhexan-2-ol
CID 171261448
(1R,2S)-1-amino-1-(3-bromo-4-chlorophenyl)-5-methylhexan-2-ol
CID 171262140
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
(1S,2R)-1-amino-1-(4-chloro-3-fluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171269676
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R,2S)-1-amino-1-(4-chloro-3-methoxyphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264476
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1S,2R)-1-amino-1-(4-bromo-3-fluorophenyl)-5-methylhexan-2-ol
CID 171267231

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol (CID 171261237) is (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1ccc(C(C)C)cc1.
What is the InChIKey of (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol?
The InChIKey is DQDMALIOGMZZNQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H27NO/c1-11(2)5-10-15(18)16(17)14-8-6-13(7-9-14)12(3)4/h6-9,11-12,15-16,18H,5,10,17H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol?
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol has a molecular weight of 249.40 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol is sourced from PubChem (CID 171261237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).