1-amino-3-(1-hydroxyethyl)pentane-1,4-diol

C7H17NO3 — CID 57137597

IUPAC1-amino-3-(1-hydroxyethyl)pentane-1,4-diol
SMILESCC(O)C(CC(N)O)C(C)O
InChIInChI=1S/C7H17NO3/c1-4(9)6(5(2)10)3-7(8)11/h4-7,9-11H,3,8H2,1-2H3
InChIKeyYQCIVQMTQUWSSO-UHFFFAOYSA-N
MW163.22 g/mol
LogP-0.97
Rot. Bonds4

About 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol

1-amino-3-(1-hydroxyethyl)pentane-1,4-diol (PubChem CID 57137597) has the molecular formula C7H17NO3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol.

Molecular Properties

Compound Name1-amino-3-(1-hydroxyethyl)pentane-1,4-diol
PubChem CID57137597
Molecular FormulaC7H17NO3
Molecular Weight163.22 g/mol
Exact Mass163.12
IUPAC Name1-amino-3-(1-hydroxyethyl)pentane-1,4-diol
SMILESCC(O)C(CC(N)O)C(C)O
InChIInChI=1S/C7H17NO3/c1-4(9)6(5(2)10)3-7(8)11/h4-7,9-11H,3,8H2,1-2H3
InChIKeyYQCIVQMTQUWSSO-UHFFFAOYSA-N
XLogP-0.97
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 5-0.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Amino-4-methylhexane-2,4-diol
CID 12237103
4-Amino-2-ethyl-2-methylbutane-1,3-diol
CID 21429709
1-Amino-3-ethylbutane-1,4-diol
CID 22444229
2-(2-Aminoethyl)butane-1,3-diol
CID 23009868
1-Amino-2-ethylbutane-1,3-diol
CID 56975881
5-Amino-3-(2-hydroxyethyl)pentane-1,4-diol
CID 57004338
[1-Amino-4-hydroxy-3-(1-hydroxyethyl)pentoxy]boronic acid
CID 57017385
1-Aminopentane-1,4-diol
CID 57085182
1-Amino-3-methylpentane-1,4-diol
CID 57181582
6-Amino-5-ethylhexane-1,3,6-triol
CID 57206962
3-(3-Aminopropyl)pentane-2,4-diol
CID 57210326
1-Amino-2-(aminomethyl)pentane-1,3-diol
CID 57217338

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol?
The IUPAC name of 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol (CID 57137597) is 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol.
What is the SMILES notation for 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol?
The canonical SMILES for 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol is CC(O)C(CC(N)O)C(C)O.
What is the InChIKey of 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol?
The InChIKey is YQCIVQMTQUWSSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO3/c1-4(9)6(5(2)10)3-7(8)11/h4-7,9-11H,3,8H2,1-2H3.
What are the key properties of 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol?
1-amino-3-(1-hydroxyethyl)pentane-1,4-diol has a molecular weight of 163.22 g/mol, XLogP of -0.97, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(1-hydroxyethyl)pentane-1,4-diol is sourced from PubChem (CID 57137597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).