N-(2-cyclohexylethyl)but-3-yn-1-amine

C12H21N — CID 63655069

IUPACN-(2-cyclohexylethyl)but-3-yn-1-amine
SMILESC#CCCNCCC1CCCCC1
InChIInChI=1S/C12H21N/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h1,12-13H,3-11H2
InChIKeyXYSZSCJLTZDREQ-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.57
Rot. Bonds5

About N-(2-cyclohexylethyl)but-3-yn-1-amine

N-(2-cyclohexylethyl)but-3-yn-1-amine (PubChem CID 63655069) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is N-(2-cyclohexylethyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-(2-cyclohexylethyl)but-3-yn-1-amine
PubChem CID63655069
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC NameN-(2-cyclohexylethyl)but-3-yn-1-amine
SMILESC#CCCNCCC1CCCCC1
InChIInChI=1S/C12H21N/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h1,12-13H,3-11H2
InChIKeyXYSZSCJLTZDREQ-UHFFFAOYSA-N
XLogP2.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.57
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-(2-cyclohexylethyl)but-3-yn-1-amine?
The IUPAC name of N-(2-cyclohexylethyl)but-3-yn-1-amine (CID 63655069) is N-(2-cyclohexylethyl)but-3-yn-1-amine.
What is the SMILES notation for N-(2-cyclohexylethyl)but-3-yn-1-amine?
The canonical SMILES for N-(2-cyclohexylethyl)but-3-yn-1-amine is C#CCCNCCC1CCCCC1.
What is the InChIKey of N-(2-cyclohexylethyl)but-3-yn-1-amine?
The InChIKey is XYSZSCJLTZDREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-2-3-10-13-11-9-12-7-5-4-6-8-12/h1,12-13H,3-11H2.
What are the key properties of N-(2-cyclohexylethyl)but-3-yn-1-amine?
N-(2-cyclohexylethyl)but-3-yn-1-amine has a molecular weight of 179.31 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclohexylethyl)but-3-yn-1-amine is sourced from PubChem (CID 63655069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).