N-methylbut-3-yn-1-amine

C5H9N — CID 12623598

IUPACN-methylbut-3-yn-1-amine
SMILESC#CCCNC
InChIInChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3
InChIKeyOOFSDSHCWBZGQL-UHFFFAOYSA-N
MW83.13 g/mol
LogP0.23
Rot. Bonds2

About N-methylbut-3-yn-1-amine

N-methylbut-3-yn-1-amine (PubChem CID 12623598) has the molecular formula C5H9N and a molecular weight of 83.13 g/mol. Its IUPAC name is N-methylbut-3-yn-1-amine.

Molecular Properties

Compound NameN-methylbut-3-yn-1-amine
PubChem CID12623598
Molecular FormulaC5H9N
Molecular Weight83.13 g/mol
Exact Mass83.07
IUPAC NameN-methylbut-3-yn-1-amine
SMILESC#CCCNC
InChIInChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3
InChIKeyOOFSDSHCWBZGQL-UHFFFAOYSA-N
XLogP0.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50083.13
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylbut-3-yn-1-amine?
The IUPAC name of N-methylbut-3-yn-1-amine (CID 12623598) is N-methylbut-3-yn-1-amine.
What is the SMILES notation for N-methylbut-3-yn-1-amine?
The canonical SMILES for N-methylbut-3-yn-1-amine is C#CCCNC.
What is the InChIKey of N-methylbut-3-yn-1-amine?
The InChIKey is OOFSDSHCWBZGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3.
What are the key properties of N-methylbut-3-yn-1-amine?
N-methylbut-3-yn-1-amine has a molecular weight of 83.13 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbut-3-yn-1-amine is sourced from PubChem (CID 12623598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).