ethyl carbamate;pent-4-yn-1-amine

C8H16N2O2 — CID 159215619

IUPACethyl carbamate;pent-4-yn-1-amine
SMILESC#CCCCN.CCOC(N)=O
InChIInChI=1S/C5H9N.C3H7NO2/c1-2-3-4-5-6;1-2-6-3(4)5/h1H,3-6H2;2H2,1H3,(H2,4,5)
InChIKeyKRAIFYOUWYTSFS-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.46
Rot. Bonds3

About ethyl carbamate;pent-4-yn-1-amine

ethyl carbamate;pent-4-yn-1-amine (PubChem CID 159215619) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is ethyl carbamate;pent-4-yn-1-amine.

Molecular Properties

Compound Nameethyl carbamate;pent-4-yn-1-amine
PubChem CID159215619
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Nameethyl carbamate;pent-4-yn-1-amine
SMILESC#CCCCN.CCOC(N)=O
InChIInChI=1S/C5H9N.C3H7NO2/c1-2-3-4-5-6;1-2-6-3(4)5/h1H,3-6H2;2H2,1H3,(H2,4,5)
InChIKeyKRAIFYOUWYTSFS-UHFFFAOYSA-N
XLogP0.46
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl carbamate;pent-4-yn-1-amine?
The IUPAC name of ethyl carbamate;pent-4-yn-1-amine (CID 159215619) is ethyl carbamate;pent-4-yn-1-amine.
What is the SMILES notation for ethyl carbamate;pent-4-yn-1-amine?
The canonical SMILES for ethyl carbamate;pent-4-yn-1-amine is C#CCCCN.CCOC(N)=O.
What is the InChIKey of ethyl carbamate;pent-4-yn-1-amine?
The InChIKey is KRAIFYOUWYTSFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N.C3H7NO2/c1-2-3-4-5-6;1-2-6-3(4)5/h1H,3-6H2;2H2,1H3,(H2,4,5).
What are the key properties of ethyl carbamate;pent-4-yn-1-amine?
ethyl carbamate;pent-4-yn-1-amine has a molecular weight of 172.23 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl carbamate;pent-4-yn-1-amine is sourced from PubChem (CID 159215619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).