1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol

C12H27NO2 — CID 139916385

IUPAC1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCC(O)CC(C)C
InChIInChI=1S/C12H27NO2/c1-9(2)5-11(14)7-13-8-12(15)6-10(3)4/h9-15H,5-8H2,1-4H3
InChIKeyQOHRTXJCTZGGAM-UHFFFAOYSA-N
MW217.35 g/mol
LogP1.39
Rot. Bonds8

About 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol

1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol (PubChem CID 139916385) has the molecular formula C12H27NO2 and a molecular weight of 217.35 g/mol. Its IUPAC name is 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol.

Molecular Properties

Compound Name1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol
PubChem CID139916385
Molecular FormulaC12H27NO2
Molecular Weight217.35 g/mol
Exact Mass217.20
IUPAC Name1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol
SMILESCC(C)CC(O)CNCC(O)CC(C)C
InChIInChI=1S/C12H27NO2/c1-9(2)5-11(14)7-13-8-12(15)6-10(3)4/h9-15H,5-8H2,1-4H3
InChIKeyQOHRTXJCTZGGAM-UHFFFAOYSA-N
XLogP1.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.35
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol?
The IUPAC name of 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol (CID 139916385) is 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol.
What is the SMILES notation for 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol?
The canonical SMILES for 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol is CC(C)CC(O)CNCC(O)CC(C)C.
What is the InChIKey of 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol?
The InChIKey is QOHRTXJCTZGGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO2/c1-9(2)5-11(14)7-13-8-12(15)6-10(3)4/h9-15H,5-8H2,1-4H3.
What are the key properties of 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol?
1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol has a molecular weight of 217.35 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-hydroxy-4-methylpentyl)amino]-4-methylpentan-2-ol is sourced from PubChem (CID 139916385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).