13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine

C19H26N2 — CID 116643445

IUPAC13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
SMILESCC#CCCNC1(CN)C2CCC1Cc1ccccc1C2
InChIInChI=1S/C19H26N2/c1-2-3-6-11-21-19(14-20)17-9-10-18(19)13-16-8-5-4-7-15(16)12-17/h4-5,7-8,17-18,21H,6,9-14,20H2,1H3
InChIKeyXGIRBSJBOOWRNV-UHFFFAOYSA-N
MW282.43 g/mol
LogP2.51
Rot. Bonds4

About 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine

13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine (PubChem CID 116643445) has the molecular formula C19H26N2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine.

Molecular Properties

Compound Name13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
PubChem CID116643445
Molecular FormulaC19H26N2
Molecular Weight282.43 g/mol
Exact Mass282.21
IUPAC Name13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine
SMILESCC#CCCNC1(CN)C2CCC1Cc1ccccc1C2
InChIInChI=1S/C19H26N2/c1-2-3-6-11-21-19(14-20)17-9-10-18(19)13-16-8-5-4-7-15(16)12-17/h4-5,7-8,17-18,21H,6,9-14,20H2,1H3
InChIKeyXGIRBSJBOOWRNV-UHFFFAOYSA-N
XLogP2.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The IUPAC name of 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine (CID 116643445) is 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine.
What is the SMILES notation for 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The canonical SMILES for 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine is CC#CCCNC1(CN)C2CCC1Cc1ccccc1C2.
What is the InChIKey of 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
The InChIKey is XGIRBSJBOOWRNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2/c1-2-3-6-11-21-19(14-20)17-9-10-18(19)13-16-8-5-4-7-15(16)12-17/h4-5,7-8,17-18,21H,6,9-14,20H2,1H3.
What are the key properties of 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine?
13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine has a molecular weight of 282.43 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(aminomethyl)-N-pent-3-ynyltricyclo[8.2.1.03,8]trideca-3,5,7-trien-13-amine is sourced from PubChem (CID 116643445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).