(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol

C26H53NO — CID 24936442

IUPAC(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol
SMILESCCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1NCCCCCC
InChIInChI=1S/C26H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h24-28H,3-23H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyPPRMSKIACVAHLP-ZNZIZOMTSA-N
MW395.72 g/mol
LogP7.78
Rot. Bonds19

About (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol

(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol (PubChem CID 24936442) has the molecular formula C26H53NO and a molecular weight of 395.72 g/mol. Its IUPAC name is (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol.

Molecular Properties

Compound Name(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol
PubChem CID24936442
Molecular FormulaC26H53NO
Molecular Weight395.72 g/mol
Exact Mass395.41
IUPAC Name(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol
SMILESCCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1NCCCCCC
InChIInChI=1S/C26H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h24-28H,3-23H2,1-2H3/t24-,25+,26+/m1/s1
InChIKeyPPRMSKIACVAHLP-ZNZIZOMTSA-N
XLogP7.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.72
LogP ≤ 57.78
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

trans-(1R,2S)-2-hexylcyclopentan-1-ol
CID 10797255
cis-(1S,2S)-2-hexylcyclopentan-1-ol
CID 10654739
1-octyl-2-pentylcyclopentane
CID 170668279
1,2-diheptylcyclopentane
CID 102061720
1-heptyl-2-pentylcyclopentane
CID 102061725
3-[(2-hexylcyclopentyl)amino]propan-1-ol
CID 115705219
2-(nonylamino)cyclohexan-1-ol
CID 62360571
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
7-[(1S)-2-(heptylamino)cyclopentyl]heptanoic acid
CID 10041163
trans-(1R,2R)-2-(pentylamino)cyclohexan-1-ol
CID 102730848
7-[(2-hexyl-5-methylcyclopentyl)amino]heptanoic acid
CID 54195114
N-ethyl-2-octylcyclopentan-1-amine
CID 63399748

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol?
The IUPAC name of (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol (CID 24936442) is (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol.
What is the SMILES notation for (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol?
The canonical SMILES for (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol is CCCCCCCCCCCCCC[C@@H]1CCC[C@H](O)[C@H]1NCCCCCC.
What is the InChIKey of (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol?
The InChIKey is PPRMSKIACVAHLP-ZNZIZOMTSA-N. The full InChI is InChI=1S/C26H53NO/c1-3-5-7-9-10-11-12-13-14-15-16-17-20-24-21-19-22-25(28)26(24)27-23-18-8-6-4-2/h24-28H,3-23H2,1-2H3/t24-,25+,26+/m1/s1.
What are the key properties of (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol?
(1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol has a molecular weight of 395.72 g/mol, XLogP of 7.78, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-2-(hexylamino)-3-tetradecylcyclohexan-1-ol is sourced from PubChem (CID 24936442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).