(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride

C12H28Cl2N2O2 — CID 90664546

IUPAC(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride
SMILESCC[C@@H](CO)NCCNC1(CO)CCCC1.Cl.Cl
InChIInChI=1S/C12H26N2O2.2ClH/c1-2-11(9-15)13-7-8-14-12(10-16)5-3-4-6-12;;/h11,13-16H,2-10H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyGQUGSIWDULWINM-IDMXKUIJSA-N
MW303.27 g/mol
LogP1.09
Rot. Bonds8

About (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride

(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride (PubChem CID 90664546) has the molecular formula C12H28Cl2N2O2 and a molecular weight of 303.27 g/mol. Its IUPAC name is (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride
PubChem CID90664546
Molecular FormulaC12H28Cl2N2O2
Molecular Weight303.27 g/mol
Exact Mass302.15
IUPAC Name(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride
SMILESCC[C@@H](CO)NCCNC1(CO)CCCC1.Cl.Cl
InChIInChI=1S/C12H26N2O2.2ClH/c1-2-11(9-15)13-7-8-14-12(10-16)5-3-4-6-12;;/h11,13-16H,2-10H2,1H3;2*1H/t11-;;/m0../s1
InChIKeyGQUGSIWDULWINM-IDMXKUIJSA-N
XLogP1.09
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 51.09
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-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The IUPAC name of (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride (CID 90664546) is (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride.
What is the SMILES notation for (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The canonical SMILES for (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride is CC[C@@H](CO)NCCNC1(CO)CCCC1.Cl.Cl.
What is the InChIKey of (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride?
The InChIKey is GQUGSIWDULWINM-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H26N2O2.2ClH/c1-2-11(9-15)13-7-8-14-12(10-16)5-3-4-6-12;;/h11,13-16H,2-10H2,1H3;2*1H/t11-;;/m0../s1.
What are the key properties of (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride?
(2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride has a molecular weight of 303.27 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[[1-(hydroxymethyl)cyclopentyl]amino]ethylamino]butan-1-ol;dihydrochloride is sourced from PubChem (CID 90664546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).