4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine

C12H23N — CID 89032071

IUPAC4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine
SMILESC#CC(C)(CC)CC(C)NC(C)C
InChIInChI=1S/C12H23N/c1-7-12(6,8-2)9-11(5)13-10(3)4/h1,10-11,13H,8-9H2,2-6H3
InChIKeyCHCZEYBNSQMTRS-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.81
Rot. Bonds5

About 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine

4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine (PubChem CID 89032071) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine.

Molecular Properties

Compound Name4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine
PubChem CID89032071
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine
SMILESC#CC(C)(CC)CC(C)NC(C)C
InChIInChI=1S/C12H23N/c1-7-12(6,8-2)9-11(5)13-10(3)4/h1,10-11,13H,8-9H2,2-6H3
InChIKeyCHCZEYBNSQMTRS-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
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 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine?
The IUPAC name of 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine (CID 89032071) is 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine.
What is the SMILES notation for 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine?
The canonical SMILES for 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine is C#CC(C)(CC)CC(C)NC(C)C.
What is the InChIKey of 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine?
The InChIKey is CHCZEYBNSQMTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-7-12(6,8-2)9-11(5)13-10(3)4/h1,10-11,13H,8-9H2,2-6H3.
What are the key properties of 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine?
4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine has a molecular weight of 181.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-N-propan-2-ylhex-5-yn-2-amine is sourced from PubChem (CID 89032071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).