methanol;penta-1,4-dien-2-amine

C6H13NO — CID 143017007

IUPACmethanol;penta-1,4-dien-2-amine
SMILESC=CCC(=C)N.CO
InChIInChI=1S/C5H9N.CH4O/c1-3-4-5(2)6;1-2/h3H,1-2,4,6H2;2H,1H3
InChIKeyMVGQBQRSJKHMKH-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.64
Rot. Bonds2

About methanol;penta-1,4-dien-2-amine

methanol;penta-1,4-dien-2-amine (PubChem CID 143017007) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is methanol;penta-1,4-dien-2-amine.

Molecular Properties

Compound Namemethanol;penta-1,4-dien-2-amine
PubChem CID143017007
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Namemethanol;penta-1,4-dien-2-amine
SMILESC=CCC(=C)N.CO
InChIInChI=1S/C5H9N.CH4O/c1-3-4-5(2)6;1-2/h3H,1-2,4,6H2;2H,1H3
InChIKeyMVGQBQRSJKHMKH-UHFFFAOYSA-N
XLogP0.64
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-aminobut-1-en-1-ol
CID 20465493
2-Aminobut-1-en-1-ol
CID 154169149
(1Z)-2-aminopenta-1,4-dien-1-ol
CID 173124766

Frequently Asked Questions

What is the IUPAC name of methanol;penta-1,4-dien-2-amine?
The IUPAC name of methanol;penta-1,4-dien-2-amine (CID 143017007) is methanol;penta-1,4-dien-2-amine.
What is the SMILES notation for methanol;penta-1,4-dien-2-amine?
The canonical SMILES for methanol;penta-1,4-dien-2-amine is C=CCC(=C)N.CO.
What is the InChIKey of methanol;penta-1,4-dien-2-amine?
The InChIKey is MVGQBQRSJKHMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.CH4O/c1-3-4-5(2)6;1-2/h3H,1-2,4,6H2;2H,1H3.
What are the key properties of methanol;penta-1,4-dien-2-amine?
methanol;penta-1,4-dien-2-amine has a molecular weight of 115.18 g/mol, XLogP of 0.64, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;penta-1,4-dien-2-amine is sourced from PubChem (CID 143017007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).