(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol

C12H27NO2 — CID 86743184

IUPAC(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol
SMILESCC(C)CCOCC(O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H27NO2/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4/h9-12,14H,5-8,13H2,1-4H3/t11-,12?/m0/s1
InChIKeyWPDBOCXXHLPERQ-PXYINDEMSA-N
MW217.35 g/mol
LogP1.78
Rot. Bonds8

About (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol

(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol (PubChem CID 86743184) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol
PubChem CID86743184
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol
SMILESCC(C)CCOCC(O)[C@@H](N)CC(C)C
InChIInChI=1S/C12H27NO2/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4/h9-12,14H,5-8,13H2,1-4H3/t11-,12?/m0/s1
InChIKeyWPDBOCXXHLPERQ-PXYINDEMSA-N
XLogP1.78
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol?
The IUPAC name of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol (CID 86743184) is (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol?
The canonical SMILES for (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol is CC(C)CCOCC(O)[C@@H](N)CC(C)C.
What is the InChIKey of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol?
The InChIKey is WPDBOCXXHLPERQ-PXYINDEMSA-N. The full InChI is InChI=1S/C12H27NO2/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4/h9-12,14H,5-8,13H2,1-4H3/t11-,12?/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol?
(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol has a molecular weight of 217.35 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol is sourced from PubChem (CID 86743184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).