3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine

C18H33N5 — CID 6397462

IUPAC3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine
SMILESC/C1=N/CCCN(CCCN)CCC/N=C(\C)C2C=CCC1N2
InChIInChI=1S/C18H33N5/c1-15-17-7-3-8-18(22-17)16(2)21-11-6-14-23(12-4-9-19)13-5-10-20-15/h3,7,17-18,22H,4-6,8-14,19H2,1-2H3/b20-15+,21-16-
InChIKeyICAVRXVFSUELOM-BEAOVJJGSA-N
MW319.50 g/mol
LogP1.64
Rot. Bonds3

About 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine

3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine (PubChem CID 6397462) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine
PubChem CID6397462
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine
SMILESC/C1=N/CCCN(CCCN)CCC/N=C(\C)C2C=CCC1N2
InChIInChI=1S/C18H33N5/c1-15-17-7-3-8-18(22-17)16(2)21-11-6-14-23(12-4-9-19)13-5-10-20-15/h3,7,17-18,22H,4-6,8-14,19H2,1-2H3/b20-15+,21-16-
InChIKeyICAVRXVFSUELOM-BEAOVJJGSA-N
XLogP1.64
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine?
The IUPAC name of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine (CID 6397462) is 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine.
What is the SMILES notation for 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine?
The canonical SMILES for 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine is C/C1=N/CCCN(CCCN)CCC/N=C(\C)C2C=CCC1N2.
What is the InChIKey of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine?
The InChIKey is ICAVRXVFSUELOM-BEAOVJJGSA-N. The full InChI is InChI=1S/C18H33N5/c1-15-17-7-3-8-18(22-17)16(2)21-11-6-14-23(12-4-9-19)13-5-10-20-15/h3,7,17-18,22H,4-6,8-14,19H2,1-2H3/b20-15+,21-16-.
What are the key properties of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine?
3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine has a molecular weight of 319.50 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-2,11,14-trien-7-yl)propan-1-amine is sourced from PubChem (CID 6397462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).