3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine

C13H21N — CID 130609598

IUPAC3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
SMILESC#CC1CCCC(NCC=C(C)C)C1
InChIInChI=1S/C13H21N/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)3/h1,8,12-14H,5-7,9-10H2,2-3H3
InChIKeyOVUMUFYFZOUSKY-UHFFFAOYSA-N
MW191.32 g/mol
LogP2.73
Rot. Bonds3

About 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine

3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine (PubChem CID 130609598) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine.

Molecular Properties

Compound Name3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
PubChem CID130609598
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
SMILESC#CC1CCCC(NCC=C(C)C)C1
InChIInChI=1S/C13H21N/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)3/h1,8,12-14H,5-7,9-10H2,2-3H3
InChIKeyOVUMUFYFZOUSKY-UHFFFAOYSA-N
XLogP2.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbut-2-enyl)-3-(trifluoromethyl)cyclohexan-1-amine
CID 103522618
trans-{4-[3-(Allyl-methyl-amino)-prop-1-ynyl]-cyclohexyl}-methyl-amine
CID 22567860
4-methyl-N-[(E)-2-methylbut-2-enyl]cyclohexan-1-amine
CID 143682286
2-ethynyl-4-[(2R)-pentan-2-yl]-1,2,3,6-tetrahydropyridine
CID 167079113
3-methyl-N-prop-2-enylcyclohexan-1-amine
CID 4712294
cis-(1S,3R)-3-methyl-N-prop-2-enylcyclohexan-1-amine
CID 40761647
3-methyl-N-(2-methylprop-2-enyl)cyclohexan-1-amine
CID 62331159
3-ethyl-N-prop-2-enylcyclohexan-1-amine
CID 64245493
3,5-dimethyl-N-(2-methylprop-2-enyl)cyclohexan-1-amine
CID 64733263
3-ethyl-N-(2-methylprop-2-enyl)cyclohexan-1-amine
CID 64741047
3-methyl-N-(2-methylidenebutyl)cyclohexan-1-amine
CID 66046164
4-ethyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine
CID 103522615

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine?
The IUPAC name of 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine (CID 130609598) is 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine.
What is the SMILES notation for 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine?
The canonical SMILES for 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine is C#CC1CCCC(NCC=C(C)C)C1.
What is the InChIKey of 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine?
The InChIKey is OVUMUFYFZOUSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-4-12-6-5-7-13(10-12)14-9-8-11(2)3/h1,8,12-14H,5-7,9-10H2,2-3H3.
What are the key properties of 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine?
3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine has a molecular weight of 191.32 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(3-methylbut-2-enyl)cyclohexan-1-amine is sourced from PubChem (CID 130609598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).