N-prop-2-enoxybut-3-yn-1-amine

C7H11NO — CID 131021259

IUPACN-prop-2-enoxybut-3-yn-1-amine
SMILESC#CCCNOCC=C
InChIInChI=1S/C7H11NO/c1-3-5-6-8-9-7-4-2/h1,4,8H,2,5-7H2
InChIKeyMOJDCHJWXSJJRT-UHFFFAOYSA-N
MW125.17 g/mol
LogP0.72
Rot. Bonds5

About N-prop-2-enoxybut-3-yn-1-amine

N-prop-2-enoxybut-3-yn-1-amine (PubChem CID 131021259) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is N-prop-2-enoxybut-3-yn-1-amine.

Molecular Properties

Compound NameN-prop-2-enoxybut-3-yn-1-amine
PubChem CID131021259
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC NameN-prop-2-enoxybut-3-yn-1-amine
SMILESC#CCCNOCC=C
InChIInChI=1S/C7H11NO/c1-3-5-6-8-9-7-4-2/h1,4,8H,2,5-7H2
InChIKeyMOJDCHJWXSJJRT-UHFFFAOYSA-N
XLogP0.72
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-prop-2-enoxybut-3-yn-1-amine?
The IUPAC name of N-prop-2-enoxybut-3-yn-1-amine (CID 131021259) is N-prop-2-enoxybut-3-yn-1-amine.
What is the SMILES notation for N-prop-2-enoxybut-3-yn-1-amine?
The canonical SMILES for N-prop-2-enoxybut-3-yn-1-amine is C#CCCNOCC=C.
What is the InChIKey of N-prop-2-enoxybut-3-yn-1-amine?
The InChIKey is MOJDCHJWXSJJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c1-3-5-6-8-9-7-4-2/h1,4,8H,2,5-7H2.
What are the key properties of N-prop-2-enoxybut-3-yn-1-amine?
N-prop-2-enoxybut-3-yn-1-amine has a molecular weight of 125.17 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-enoxybut-3-yn-1-amine is sourced from PubChem (CID 131021259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).