acetic acid;propane-1,3-diamine

C9H22N2O6 — CID 158444659

IUPACacetic acid;propane-1,3-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.NCCCN
InChIInChI=1S/C3H10N2.3C2H4O2/c4-2-1-3-5;3*1-2(3)4/h1-5H2;3*1H3,(H,3,4)
InChIKeyHDFYUONVRIMVSN-UHFFFAOYSA-N
MW254.28 g/mol
LogP-0.43
Rot. Bonds2

About acetic acid;propane-1,3-diamine

acetic acid;propane-1,3-diamine (PubChem CID 158444659) has the molecular formula C9H22N2O6 and a molecular weight of 254.28 g/mol. Its IUPAC name is acetic acid;propane-1,3-diamine.

Molecular Properties

Compound Nameacetic acid;propane-1,3-diamine
PubChem CID158444659
Molecular FormulaC9H22N2O6
Molecular Weight254.28 g/mol
Exact Mass254.15
IUPAC Nameacetic acid;propane-1,3-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.NCCCN
InChIInChI=1S/C3H10N2.3C2H4O2/c4-2-1-3-5;3*1-2(3)4/h1-5H2;3*1H3,(H,3,4)
InChIKeyHDFYUONVRIMVSN-UHFFFAOYSA-N
XLogP-0.43
TPSA163.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 173265651
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acetic acid;ethane-1,2-diamine;λ2-plumbane
CID 173443491
acetic acid;copper;ethane-1,2-diamine
CID 88782929
acetic acid;ethane-1,2-diamine;ytterbium
CID 158635793
acetic acid;chromium;ethane-1,2-diamine
CID 157437445
CID 160895097
CID 160895097
acetic acid;methanediamine
CID 162329452
acetic acid;hexan-1-amine
CID 174564294
acetic acid;5-aminopentan-1-ol
CID 71566788
acetic acid;hexacosan-1-amine
CID 172814522
tetrapotassium;acetic acid;ethane-1,2-diamine;hydride
CID 173066017

Frequently Asked Questions

What is the IUPAC name of acetic acid;propane-1,3-diamine?
The IUPAC name of acetic acid;propane-1,3-diamine (CID 158444659) is acetic acid;propane-1,3-diamine.
What is the SMILES notation for acetic acid;propane-1,3-diamine?
The canonical SMILES for acetic acid;propane-1,3-diamine is CC(=O)O.CC(=O)O.CC(=O)O.NCCCN.
What is the InChIKey of acetic acid;propane-1,3-diamine?
The InChIKey is HDFYUONVRIMVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H10N2.3C2H4O2/c4-2-1-3-5;3*1-2(3)4/h1-5H2;3*1H3,(H,3,4).
What are the key properties of acetic acid;propane-1,3-diamine?
acetic acid;propane-1,3-diamine has a molecular weight of 254.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;propane-1,3-diamine is sourced from PubChem (CID 158444659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).