(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol

C14H23NO — CID 171269761

IUPAC(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
SMILESCc1cccc([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C14H23NO/c1-10(2)7-8-13(16)14(15)12-6-4-5-11(3)9-12/h4-6,9-10,13-14,16H,7-8,15H2,1-3H3/t13-,14+/m1/s1
InChIKeyXFXWWYPBVWLUAG-KGLIPLIRSA-N
MW221.34 g/mol
LogP2.79
Rot. Bonds5

About (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol

(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol (PubChem CID 171269761) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
PubChem CID171269761
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
SMILESCc1cccc([C@H](N)[C@H](O)CCC(C)C)c1
InChIInChI=1S/C14H23NO/c1-10(2)7-8-13(16)14(15)12-6-4-5-11(3)9-12/h4-6,9-10,13-14,16H,7-8,15H2,1-3H3/t13-,14+/m1/s1
InChIKeyXFXWWYPBVWLUAG-KGLIPLIRSA-N
XLogP2.79
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
CID 171261271
(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
(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
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol
CID 171262219
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
(1R,2S)-1-amino-5-methyl-1-(4-propan-2-ylphenyl)hexan-2-ol
CID 171261237
(1R,2S)-1-amino-1-(4-fluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262220
(1S,2R)-1-amino-1-(3,4-dibromophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271478
5-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3-diol
CID 171261148
4-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]-2-chlorophenol
CID 171261794

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol (CID 171269761) is (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol is Cc1cccc([C@H](N)[C@H](O)CCC(C)C)c1.
What is the InChIKey of (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol?
The InChIKey is XFXWWYPBVWLUAG-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H23NO/c1-10(2)7-8-13(16)14(15)12-6-4-5-11(3)9-12/h4-6,9-10,13-14,16H,7-8,15H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol?
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol has a molecular weight of 221.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol is sourced from PubChem (CID 171269761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).