4-amino-4-(1-hydroxyethyl)heptane-2,5-diol

C9H21NO3 — CID 87770999

IUPAC4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
SMILESCCC(O)C(N)(CC(C)O)C(C)O
InChIInChI=1S/C9H21NO3/c1-4-8(13)9(10,7(3)12)5-6(2)11/h6-8,11-13H,4-5,10H2,1-3H3
InChIKeyLANHBQIKFBFONR-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.39
Rot. Bonds5

About 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol

4-amino-4-(1-hydroxyethyl)heptane-2,5-diol (PubChem CID 87770999) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol.

Molecular Properties

Compound Name4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
PubChem CID87770999
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name4-amino-4-(1-hydroxyethyl)heptane-2,5-diol
SMILESCCC(O)C(N)(CC(C)O)C(C)O
InChIInChI=1S/C9H21NO3/c1-4-8(13)9(10,7(3)12)5-6(2)11/h6-8,11-13H,4-5,10H2,1-3H3
InChIKeyLANHBQIKFBFONR-UHFFFAOYSA-N
XLogP-0.39
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol?
The IUPAC name of 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol (CID 87770999) is 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol.
What is the SMILES notation for 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol?
The canonical SMILES for 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol is CCC(O)C(N)(CC(C)O)C(C)O.
What is the InChIKey of 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol?
The InChIKey is LANHBQIKFBFONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-4-8(13)9(10,7(3)12)5-6(2)11/h6-8,11-13H,4-5,10H2,1-3H3.
What are the key properties of 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol?
4-amino-4-(1-hydroxyethyl)heptane-2,5-diol has a molecular weight of 191.27 g/mol, XLogP of -0.39, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(1-hydroxyethyl)heptane-2,5-diol is sourced from PubChem (CID 87770999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).