acetic acid;azane;butane-1,4-diamine;methanamine

C7H24N4O2 — CID 173169975

IUPACacetic acid;azane;butane-1,4-diamine;methanamine
SMILESCC(=O)O.CN.N.NCCCCN
InChIInChI=1S/C4H12N2.C2H4O2.CH5N.H3N/c5-3-1-2-4-6;1-2(3)4;1-2;/h1-6H2;1H3,(H,3,4);2H2,1H3;1H3
InChIKeyJZPSIALXRLUOTJ-UHFFFAOYSA-N
MW196.29 g/mol
LogP-0.49
Rot. Bonds3

About acetic acid;azane;butane-1,4-diamine;methanamine

acetic acid;azane;butane-1,4-diamine;methanamine (PubChem CID 173169975) has the molecular formula C7H24N4O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is acetic acid;azane;butane-1,4-diamine;methanamine.

Molecular Properties

Compound Nameacetic acid;azane;butane-1,4-diamine;methanamine
PubChem CID173169975
Molecular FormulaC7H24N4O2
Molecular Weight196.29 g/mol
Exact Mass196.19
IUPAC Nameacetic acid;azane;butane-1,4-diamine;methanamine
SMILESCC(=O)O.CN.N.NCCCCN
InChIInChI=1S/C4H12N2.C2H4O2.CH5N.H3N/c5-3-1-2-4-6;1-2(3)4;1-2;/h1-6H2;1H3,(H,3,4);2H2,1H3;1H3
InChIKeyJZPSIALXRLUOTJ-UHFFFAOYSA-N
XLogP-0.49
TPSA150.36 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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acetic acid;hexan-1-amine
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acetic acid;5-aminopentan-1-ol
CID 71566788
acetic acid;azane;ethane-1,2-diamine;dihydrochloride
CID 175302181
acetic acid;azane;propan-1-amine
CID 22269600
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CID 21426939
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine
CID 173249566
acetic acid;ethane-1,2-diamine;λ2-plumbane
CID 173443491
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CID 88782929
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CID 158635793

Frequently Asked Questions

What is the IUPAC name of acetic acid;azane;butane-1,4-diamine;methanamine?
The IUPAC name of acetic acid;azane;butane-1,4-diamine;methanamine (CID 173169975) is acetic acid;azane;butane-1,4-diamine;methanamine.
What is the SMILES notation for acetic acid;azane;butane-1,4-diamine;methanamine?
The canonical SMILES for acetic acid;azane;butane-1,4-diamine;methanamine is CC(=O)O.CN.N.NCCCCN.
What is the InChIKey of acetic acid;azane;butane-1,4-diamine;methanamine?
The InChIKey is JZPSIALXRLUOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2.C2H4O2.CH5N.H3N/c5-3-1-2-4-6;1-2(3)4;1-2;/h1-6H2;1H3,(H,3,4);2H2,1H3;1H3.
What are the key properties of acetic acid;azane;butane-1,4-diamine;methanamine?
acetic acid;azane;butane-1,4-diamine;methanamine has a molecular weight of 196.29 g/mol, XLogP of -0.49, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;azane;butane-1,4-diamine;methanamine is sourced from PubChem (CID 173169975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).