N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine

C9H17NO2 — CID 63998290

IUPACN-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCC(OC)OC
InChIInChI=1S/C9H17NO2/c1-6-9(2,3)10-7-8(11-4)12-5/h1,8,10H,7H2,2-5H3
InChIKeyBHSSKABJXWRPDD-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.61
Rot. Bonds5

About N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine

N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine (PubChem CID 63998290) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine
PubChem CID63998290
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC NameN-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCC(OC)OC
InChIInChI=1S/C9H17NO2/c1-6-9(2,3)10-7-8(11-4)12-5/h1,8,10H,7H2,2-5H3
InChIKeyBHSSKABJXWRPDD-UHFFFAOYSA-N
XLogP0.61
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine?
The IUPAC name of N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine (CID 63998290) is N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCC(OC)OC.
What is the InChIKey of N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine?
The InChIKey is BHSSKABJXWRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-9(2,3)10-7-8(11-4)12-5/h1,8,10H,7H2,2-5H3.
What are the key properties of N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine?
N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine has a molecular weight of 171.24 g/mol, XLogP of 0.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 63998290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).