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

C12H28ClNO2 — CID 131715983

IUPAC(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride
SMILESCC(C)CCOCC(O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H27NO2.ClH/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4;/h9-12,14H,5-8,13H2,1-4H3;1H/t11-,12?;/m0./s1
InChIKeyUKUPHXWJZMXUNW-YLIVSKOQSA-N
MW253.81 g/mol
LogP2.21
Rot. Bonds8

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

(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride (PubChem CID 131715983) has the molecular formula C12H28ClNO2 and a molecular weight of 253.81 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride
PubChem CID131715983
Molecular FormulaC12H28ClNO2
Molecular Weight253.81 g/mol
Exact Mass253.18
IUPAC Name(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride
SMILESCC(C)CCOCC(O)[C@@H](N)CC(C)C.Cl
InChIInChI=1S/C12H27NO2.ClH/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4;/h9-12,14H,5-8,13H2,1-4H3;1H/t11-,12?;/m0./s1
InChIKeyUKUPHXWJZMXUNW-YLIVSKOQSA-N
XLogP2.21
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.81
LogP ≤ 52.21
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;hydrochloride?
The IUPAC name of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride (CID 131715983) is (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride?
The canonical SMILES for (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride is CC(C)CCOCC(O)[C@@H](N)CC(C)C.Cl.
What is the InChIKey of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride?
The InChIKey is UKUPHXWJZMXUNW-YLIVSKOQSA-N. The full InChI is InChI=1S/C12H27NO2.ClH/c1-9(2)5-6-15-8-12(14)11(13)7-10(3)4;/h9-12,14H,5-8,13H2,1-4H3;1H/t11-,12?;/m0./s1.
What are the key properties of (3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride?
(3S)-3-amino-5-methyl-1-(3-methylbutoxy)hexan-2-ol;hydrochloride has a molecular weight of 253.81 g/mol, XLogP of 2.21, 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;hydrochloride is sourced from PubChem (CID 131715983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).