(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol

C16H35NO — CID 174260797

IUPAC(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol
SMILESCCCCCCCCNCC[C@@H](C)C[C@H](C)CO
InChIInChI=1S/C16H35NO/c1-4-5-6-7-8-9-11-17-12-10-15(2)13-16(3)14-18/h15-18H,4-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyXTIYZCUYVWGLTL-CVEARBPZSA-N
MW257.46 g/mol
LogP3.98
Rot. Bonds13

About (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol

(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol (PubChem CID 174260797) has the molecular formula C16H35NO and a molecular weight of 257.46 g/mol. Its IUPAC name is (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol.

Molecular Properties

Compound Name(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol
PubChem CID174260797
Molecular FormulaC16H35NO
Molecular Weight257.46 g/mol
Exact Mass257.27
IUPAC Name(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol
SMILESCCCCCCCCNCC[C@@H](C)C[C@H](C)CO
InChIInChI=1S/C16H35NO/c1-4-5-6-7-8-9-11-17-12-10-15(2)13-16(3)14-18/h15-18H,4-14H2,1-3H3/t15-,16+/m1/s1
InChIKeyXTIYZCUYVWGLTL-CVEARBPZSA-N
XLogP3.98
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol?
The IUPAC name of (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol (CID 174260797) is (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol.
What is the SMILES notation for (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol?
The canonical SMILES for (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol is CCCCCCCCNCC[C@@H](C)C[C@H](C)CO.
What is the InChIKey of (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol?
The InChIKey is XTIYZCUYVWGLTL-CVEARBPZSA-N. The full InChI is InChI=1S/C16H35NO/c1-4-5-6-7-8-9-11-17-12-10-15(2)13-16(3)14-18/h15-18H,4-14H2,1-3H3/t15-,16+/m1/s1.
What are the key properties of (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol?
(2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol has a molecular weight of 257.46 g/mol, XLogP of 3.98, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2,4-dimethyl-6-(octylamino)hexan-1-ol is sourced from PubChem (CID 174260797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).