3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol

C16H35NO3 — CID 87133239

IUPAC3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol
SMILESCCCC(CO)C(N)(C(CO)CCC)C(CO)CCC
InChIInChI=1S/C16H35NO3/c1-4-7-13(10-18)16(17,14(11-19)8-5-2)15(12-20)9-6-3/h13-15,18-20H,4-12,17H2,1-3H3
InChIKeyIJAGVKZBODOOKQ-UHFFFAOYSA-N
MW289.46 g/mol
LogP1.91
Rot. Bonds12

About 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol

3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol (PubChem CID 87133239) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol.

Molecular Properties

Compound Name3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol
PubChem CID87133239
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol
SMILESCCCC(CO)C(N)(C(CO)CCC)C(CO)CCC
InChIInChI=1S/C16H35NO3/c1-4-7-13(10-18)16(17,14(11-19)8-5-2)15(12-20)9-6-3/h13-15,18-20H,4-12,17H2,1-3H3
InChIKeyIJAGVKZBODOOKQ-UHFFFAOYSA-N
XLogP1.91
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol?
The IUPAC name of 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol (CID 87133239) is 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol.
What is the SMILES notation for 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol?
The canonical SMILES for 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol is CCCC(CO)C(N)(C(CO)CCC)C(CO)CCC.
What is the InChIKey of 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol?
The InChIKey is IJAGVKZBODOOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3/c1-4-7-13(10-18)16(17,14(11-19)8-5-2)15(12-20)9-6-3/h13-15,18-20H,4-12,17H2,1-3H3.
What are the key properties of 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol?
3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol has a molecular weight of 289.46 g/mol, XLogP of 1.91, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(1-hydroxypentan-2-yl)-2,4-dipropylpentane-1,5-diol is sourced from PubChem (CID 87133239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).