(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride

C14H26Cl2N2O2 — CID 90665036

IUPAC(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride
SMILESCC[C@@H](CO)NCCN[C@H](CO)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H24N2O2.2ClH/c1-2-13(10-17)15-8-9-16-14(11-18)12-6-4-3-5-7-12;;/h3-7,13-18H,2,8-11H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyAKTQUSJPOFALFB-WICJZZOFSA-N
MW325.28 g/mol
LogP1.51
Rot. Bonds9

About (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride

(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride (PubChem CID 90665036) has the molecular formula C14H26Cl2N2O2 and a molecular weight of 325.28 g/mol. Its IUPAC name is (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride
PubChem CID90665036
Molecular FormulaC14H26Cl2N2O2
Molecular Weight325.28 g/mol
Exact Mass324.14
IUPAC Name(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride
SMILESCC[C@@H](CO)NCCN[C@H](CO)c1ccccc1.Cl.Cl
InChIInChI=1S/C14H24N2O2.2ClH/c1-2-13(10-17)15-8-9-16-14(11-18)12-6-4-3-5-7-12;;/h3-7,13-18H,2,8-11H2,1H3;2*1H/t13-,14+;;/m0../s1
InChIKeyAKTQUSJPOFALFB-WICJZZOFSA-N
XLogP1.51
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 51.51
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 (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The IUPAC name of (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride (CID 90665036) is (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride.
What is the SMILES notation for (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The canonical SMILES for (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride is CC[C@@H](CO)NCCN[C@H](CO)c1ccccc1.Cl.Cl.
What is the InChIKey of (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The InChIKey is AKTQUSJPOFALFB-WICJZZOFSA-N. The full InChI is InChI=1S/C14H24N2O2.2ClH/c1-2-13(10-17)15-8-9-16-14(11-18)12-6-4-3-5-7-12;;/h3-7,13-18H,2,8-11H2,1H3;2*1H/t13-,14+;;/m0../s1.
What are the key properties of (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride?
(2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride has a molecular weight of 325.28 g/mol, XLogP of 1.51, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethylamino]butan-1-ol;dihydrochloride is sourced from PubChem (CID 90665036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).