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

C19H25NO2 — CID 171261271

IUPAC(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25NO2/c1-14(2)11-12-18(21)19(20)15-7-6-10-17(13-15)22-16-8-4-3-5-9-16/h3-10,13-14,18-19,21H,11-12,20H2,1-2H3/t18-,19+/m0/s1
InChIKeyVNXUXTYQYUWDRB-RBUKOAKNSA-N
MW299.41 g/mol
LogP4.28
Rot. Bonds7

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

(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol (PubChem CID 171261271) has the molecular formula C19H25NO2 and a molecular weight of 299.41 g/mol. Its IUPAC name is (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
PubChem CID171261271
Molecular FormulaC19H25NO2
Molecular Weight299.41 g/mol
Exact Mass299.19
IUPAC Name(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol
SMILESCC(C)CC[C@H](O)[C@H](N)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C19H25NO2/c1-14(2)11-12-18(21)19(20)15-7-6-10-17(13-15)22-16-8-4-3-5-9-16/h3-10,13-14,18-19,21H,11-12,20H2,1-2H3/t18-,19+/m0/s1
InChIKeyVNXUXTYQYUWDRB-RBUKOAKNSA-N
XLogP4.28
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R)-1-amino-1-[3-(difluoromethoxy)phenyl]-5-methylhexan-2-ol
CID 171268457
(1S,2R)-1-amino-1-(3-phenoxyphenyl)propan-2-ol
CID 171266953
(1R,2S)-1-amino-5-methyl-1-[3-(trifluoromethoxy)phenyl]hexan-2-ol
CID 171264181
(1S,2R)-1-amino-5-methyl-1-(3-methylphenyl)hexan-2-ol
CID 171269761
3-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]phenol
CID 171260899
1-(3-phenoxyphenyl)ethanol
CID 12882419
3-methyl-1-(3-phenoxyphenyl)butan-1-ol
CID 63893717
(1S)-3-methyl-1-(3-phenoxyphenyl)butan-1-amine;hydrochloride
CID 171220068
methyl 3-[(1S,2R)-1-amino-2-hydroxy-5-methylhexyl]benzoate
CID 171270832
(1R)-1-(3-phenoxyphenyl)propane-1,3-diamine
CID 171200508
(2S,3R,4S)-4-(3-phenoxyphenyl)pentane-2,3-diol
CID 135050581
2-chloro-2-(3-phenoxyphenyl)acetamide
CID 55047576

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol?
The IUPAC name of (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol (CID 171261271) is (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol is CC(C)CC[C@H](O)[C@H](N)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol?
The InChIKey is VNXUXTYQYUWDRB-RBUKOAKNSA-N. The full InChI is InChI=1S/C19H25NO2/c1-14(2)11-12-18(21)19(20)15-7-6-10-17(13-15)22-16-8-4-3-5-9-16/h3-10,13-14,18-19,21H,11-12,20H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol?
(1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol has a molecular weight of 299.41 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-5-methyl-1-(3-phenoxyphenyl)hexan-2-ol is sourced from PubChem (CID 171261271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).