3-methyl-3-(octylamino)pentane-1,5-diol

C14H31NO2 — CID 54557477

IUPAC3-methyl-3-(octylamino)pentane-1,5-diol
SMILESCCCCCCCCNC(C)(CCO)CCO
InChIInChI=1S/C14H31NO2/c1-3-4-5-6-7-8-11-15-14(2,9-12-16)10-13-17/h15-17H,3-13H2,1-2H3
InChIKeyZOEHAVIZEMPBFZ-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.46
Rot. Bonds12

About 3-methyl-3-(octylamino)pentane-1,5-diol

3-methyl-3-(octylamino)pentane-1,5-diol (PubChem CID 54557477) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-methyl-3-(octylamino)pentane-1,5-diol.

Molecular Properties

Compound Name3-methyl-3-(octylamino)pentane-1,5-diol
PubChem CID54557477
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name3-methyl-3-(octylamino)pentane-1,5-diol
SMILESCCCCCCCCNC(C)(CCO)CCO
InChIInChI=1S/C14H31NO2/c1-3-4-5-6-7-8-11-15-14(2,9-12-16)10-13-17/h15-17H,3-13H2,1-2H3
InChIKeyZOEHAVIZEMPBFZ-UHFFFAOYSA-N
XLogP2.46
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 126560493
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CID 163587964
4-(dodecylamino)-3,3-dimethylbutan-1-ol
CID 106146657
3-methyl-3-(methylamino)nonan-1-ol
CID 65235279
1-(dodecylamino)ethane-1,1-diol
CID 23198053
2-(docosylamino)-4-hydroxy-2-(2-hydroxyethyl)butanoic acid
CID 158170321
1,1-bis(octylamino)ethanol
CID 87347011
N-tert-butylnonadecan-1-amine
CID 87846739
2-(6-hydroxyhexylamino)-2-methylpropane-1,3-diol
CID 103873312
7-butyl-7-methyl-1-(6-methyltridecan-6-ylamino)undecan-6-one
CID 139454044
2-(2-hydroxyethylamino)-2-methylhexan-1-ol
CID 146587998

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(octylamino)pentane-1,5-diol?
The IUPAC name of 3-methyl-3-(octylamino)pentane-1,5-diol (CID 54557477) is 3-methyl-3-(octylamino)pentane-1,5-diol.
What is the SMILES notation for 3-methyl-3-(octylamino)pentane-1,5-diol?
The canonical SMILES for 3-methyl-3-(octylamino)pentane-1,5-diol is CCCCCCCCNC(C)(CCO)CCO.
What is the InChIKey of 3-methyl-3-(octylamino)pentane-1,5-diol?
The InChIKey is ZOEHAVIZEMPBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO2/c1-3-4-5-6-7-8-11-15-14(2,9-12-16)10-13-17/h15-17H,3-13H2,1-2H3.
What are the key properties of 3-methyl-3-(octylamino)pentane-1,5-diol?
3-methyl-3-(octylamino)pentane-1,5-diol has a molecular weight of 245.41 g/mol, XLogP of 2.46, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(octylamino)pentane-1,5-diol is sourced from PubChem (CID 54557477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).