acetic acid;ethane-1,1-diamine

C4H12N2O2 — CID 157325550

IUPACacetic acid;ethane-1,1-diamine
SMILESCC(=O)O.CC(N)N
InChIInChI=1S/C2H8N2.C2H4O2/c2*1-2(3)4/h2H,3-4H2,1H3;1H3,(H,3,4)
InChIKeyBERDPAJBSLARGE-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.66
Rot. Bonds

About acetic acid;ethane-1,1-diamine

acetic acid;ethane-1,1-diamine (PubChem CID 157325550) has the molecular formula C4H12N2O2 and a molecular weight of 120.15 g/mol. Its IUPAC name is acetic acid;ethane-1,1-diamine.

Molecular Properties

Compound Nameacetic acid;ethane-1,1-diamine
PubChem CID157325550
Molecular FormulaC4H12N2O2
Molecular Weight120.15 g/mol
Exact Mass120.09
IUPAC Nameacetic acid;ethane-1,1-diamine
SMILESCC(=O)O.CC(N)N
InChIInChI=1S/C2H8N2.C2H4O2/c2*1-2(3)4/h2H,3-4H2,1H3;1H3,(H,3,4)
InChIKeyBERDPAJBSLARGE-UHFFFAOYSA-N
XLogP-0.66
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;1-aminoethanol
CID 87647185
acetic acid;(2S)-2-aminopropanoic acid
CID 87112640
acetic acid;(2S)-2-aminopropanoic acid
CID 87950802
acetic acid;2-aminopropanoic acid;azane
CID 175391326
acetic acid;2,2-diaminoacetic acid
CID 129094898
CID 173365109
CID 173365109
acetic acid
CID 158444727
(2S)-2-aminopropanoic acid
CID 18446182
(2S)-2-aminopropanoic acid
CID 5950
(2R)-2-aminopropanoic acid
CID 18611140
acetic acid;methanetriol
CID 174483633
acetic acid;hydroxylamine;hydrate
CID 162278428

Frequently Asked Questions

What is the IUPAC name of acetic acid;ethane-1,1-diamine?
The IUPAC name of acetic acid;ethane-1,1-diamine (CID 157325550) is acetic acid;ethane-1,1-diamine.
What is the SMILES notation for acetic acid;ethane-1,1-diamine?
The canonical SMILES for acetic acid;ethane-1,1-diamine is CC(=O)O.CC(N)N.
What is the InChIKey of acetic acid;ethane-1,1-diamine?
The InChIKey is BERDPAJBSLARGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H8N2.C2H4O2/c2*1-2(3)4/h2H,3-4H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethane-1,1-diamine?
acetic acid;ethane-1,1-diamine has a molecular weight of 120.15 g/mol, XLogP of -0.66, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethane-1,1-diamine is sourced from PubChem (CID 157325550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).