N-but-3-ynylpent-3-yn-1-amine

C9H13N — CID 104806965

IUPACN-but-3-ynylpent-3-yn-1-amine
SMILESC#CCCNCCC#CC
InChIInChI=1S/C9H13N/c1-3-5-7-9-10-8-6-4-2/h2,10H,6-9H2,1H3
InChIKeyKKCILSLNUIINRU-UHFFFAOYSA-N
MW135.21 g/mol
LogP1.01
Rot. Bonds4

About N-but-3-ynylpent-3-yn-1-amine

N-but-3-ynylpent-3-yn-1-amine (PubChem CID 104806965) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is N-but-3-ynylpent-3-yn-1-amine.

Molecular Properties

Compound NameN-but-3-ynylpent-3-yn-1-amine
PubChem CID104806965
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC NameN-but-3-ynylpent-3-yn-1-amine
SMILESC#CCCNCCC#CC
InChIInChI=1S/C9H13N/c1-3-5-7-9-10-8-6-4-2/h2,10H,6-9H2,1H3
InChIKeyKKCILSLNUIINRU-UHFFFAOYSA-N
XLogP1.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 51.01
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-but-3-ynylpent-3-yn-1-amine?
The IUPAC name of N-but-3-ynylpent-3-yn-1-amine (CID 104806965) is N-but-3-ynylpent-3-yn-1-amine.
What is the SMILES notation for N-but-3-ynylpent-3-yn-1-amine?
The canonical SMILES for N-but-3-ynylpent-3-yn-1-amine is C#CCCNCCC#CC.
What is the InChIKey of N-but-3-ynylpent-3-yn-1-amine?
The InChIKey is KKCILSLNUIINRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-5-7-9-10-8-6-4-2/h2,10H,6-9H2,1H3.
What are the key properties of N-but-3-ynylpent-3-yn-1-amine?
N-but-3-ynylpent-3-yn-1-amine has a molecular weight of 135.21 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynylpent-3-yn-1-amine is sourced from PubChem (CID 104806965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).