1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine

C13H21N — CID 105034183

IUPAC1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1C2CCCCC21
InChIInChI=1S/C13H21N/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h1,10-13H,3-9,14H2
InChIKeyNONLHWXJROLWKZ-UHFFFAOYSA-N
MW191.32 g/mol
LogP2.55
Rot. Bonds4

About 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine

1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine (PubChem CID 105034183) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine.

Molecular Properties

Compound Name1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine
PubChem CID105034183
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine
SMILESC#CCCCC(N)C1C2CCCCC21
InChIInChI=1S/C13H21N/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h1,10-13H,3-9,14H2
InChIKeyNONLHWXJROLWKZ-UHFFFAOYSA-N
XLogP2.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 52.55
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 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine?
The IUPAC name of 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine (CID 105034183) is 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine.
What is the SMILES notation for 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine?
The canonical SMILES for 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine is C#CCCCC(N)C1C2CCCCC21.
What is the InChIKey of 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine?
The InChIKey is NONLHWXJROLWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-2-3-4-9-12(14)13-10-7-5-6-8-11(10)13/h1,10-13H,3-9,14H2.
What are the key properties of 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine?
1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine has a molecular weight of 191.32 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.1.0]heptanyl)hex-5-yn-1-amine is sourced from PubChem (CID 105034183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).