N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine

C13H23N — CID 62233351

IUPACN-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine
SMILESC#CCC(NCC)C1CCC(C)CC1
InChIInChI=1S/C13H23N/c1-4-6-13(14-5-2)12-9-7-11(3)8-10-12/h1,11-14H,5-10H2,2-3H3
InChIKeyFPIJYFGYIOCQPC-UHFFFAOYSA-N
MW193.33 g/mol
LogP2.81
Rot. Bonds4

About N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine

N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine (PubChem CID 62233351) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine
PubChem CID62233351
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC NameN-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine
SMILESC#CCC(NCC)C1CCC(C)CC1
InChIInChI=1S/C13H23N/c1-4-6-13(14-5-2)12-9-7-11(3)8-10-12/h1,11-14H,5-10H2,2-3H3
InChIKeyFPIJYFGYIOCQPC-UHFFFAOYSA-N
XLogP2.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
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 N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine?
The IUPAC name of N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine (CID 62233351) is N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine.
What is the SMILES notation for N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine?
The canonical SMILES for N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine is C#CCC(NCC)C1CCC(C)CC1.
What is the InChIKey of N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine?
The InChIKey is FPIJYFGYIOCQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-4-6-13(14-5-2)12-9-7-11(3)8-10-12/h1,11-14H,5-10H2,2-3H3.
What are the key properties of N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine?
N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine has a molecular weight of 193.33 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(4-methylcyclohexyl)but-3-yn-1-amine is sourced from PubChem (CID 62233351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).