2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine

C10H14N2 — CID 66407241

IUPAC2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc[nH]c1
InChIInChI=1S/C10H14N2/c1-4-10(2,3)12-8-9-5-6-11-7-9/h1,5-7,11-12H,8H2,2-3H3
InChIKeyXQCTXCLJAVHSHH-UHFFFAOYSA-N
MW162.24 g/mol
LogP1.52
Rot. Bonds3

About 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine

2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine (PubChem CID 66407241) has the molecular formula C10H14N2 and a molecular weight of 162.24 g/mol. Its IUPAC name is 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine.

Molecular Properties

Compound Name2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
PubChem CID66407241
Molecular FormulaC10H14N2
Molecular Weight162.24 g/mol
Exact Mass162.12
IUPAC Name2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc[nH]c1
InChIInChI=1S/C10H14N2/c1-4-10(2,3)12-8-9-5-6-11-7-9/h1,5-7,11-12H,8H2,2-3H3
InChIKeyXQCTXCLJAVHSHH-UHFFFAOYSA-N
XLogP1.52
TPSA27.82 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.24
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine?
The IUPAC name of 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine (CID 66407241) is 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine.
What is the SMILES notation for 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine?
The canonical SMILES for 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine is C#CC(C)(C)NCc1cc[nH]c1.
What is the InChIKey of 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine?
The InChIKey is XQCTXCLJAVHSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2/c1-4-10(2,3)12-8-9-5-6-11-7-9/h1,5-7,11-12H,8H2,2-3H3.
What are the key properties of 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine?
2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine has a molecular weight of 162.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1H-pyrrol-3-ylmethyl)but-3-yn-2-amine is sourced from PubChem (CID 66407241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).