2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol

C13H29NO3 — CID 19928741

IUPAC2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol
SMILESCC(C)CCCC(C)(O)C(CO)NCCCO
InChIInChI=1S/C13H29NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h11-12,14-17H,4-10H2,1-3H3
InChIKeyVBJJHGPXINAFRF-UHFFFAOYSA-N
MW247.38 g/mol
LogP0.90
Rot. Bonds10

About 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol

2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol (PubChem CID 19928741) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol
PubChem CID19928741
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Name2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol
SMILESCC(C)CCCC(C)(O)C(CO)NCCCO
InChIInChI=1S/C13H29NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h11-12,14-17H,4-10H2,1-3H3
InChIKeyVBJJHGPXINAFRF-UHFFFAOYSA-N
XLogP0.90
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol?
The IUPAC name of 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol (CID 19928741) is 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol.
What is the SMILES notation for 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol?
The canonical SMILES for 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol is CC(C)CCCC(C)(O)C(CO)NCCCO.
What is the InChIKey of 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol?
The InChIKey is VBJJHGPXINAFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29NO3/c1-11(2)6-4-7-13(3,17)12(10-16)14-8-5-9-15/h11-12,14-17H,4-10H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol?
2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol has a molecular weight of 247.38 g/mol, XLogP of 0.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-3,7-dimethyloctane-1,3-diol is sourced from PubChem (CID 19928741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).