1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine

C13H19NO — CID 56628659

IUPAC1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine
SMILESC#CCONC1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,9-10,14H,6-8H2,2-4H3
InChIKeyUWBACIPQBSKJOK-UHFFFAOYSA-N
MW205.30 g/mol
LogP2.48
Rot. Bonds3

About 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine

1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine (PubChem CID 56628659) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine.

Molecular Properties

Compound Name1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine
PubChem CID56628659
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine
SMILESC#CCONC1=CC2CCC1(C)C2(C)C
InChIInChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,9-10,14H,6-8H2,2-4H3
InChIKeyUWBACIPQBSKJOK-UHFFFAOYSA-N
XLogP2.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine?
The IUPAC name of 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine (CID 56628659) is 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine.
What is the SMILES notation for 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine?
The canonical SMILES for 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine is C#CCONC1=CC2CCC1(C)C2(C)C.
What is the InChIKey of 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine?
The InChIKey is UWBACIPQBSKJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO/c1-5-8-15-14-11-9-10-6-7-13(11,4)12(10,2)3/h1,9-10,14H,6-8H2,2-4H3.
What are the key properties of 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine?
1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine has a molecular weight of 205.30 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-N-prop-2-ynoxybicyclo[2.2.1]hept-2-en-2-amine is sourced from PubChem (CID 56628659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).