3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine

C18H31N5 — CID 6397464

IUPAC3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine
SMILESC/C1=N\CCCN(CCCN)CC/C=N/C(C)C2C=CC=C1N2
InChIInChI=1S/C18H31N5/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/h3,7-8,10,15,17,22H,4-6,9,11-14,19H2,1-2H3/b20-10+,21-16+
InChIKeyRPZTZYIVBPSQBD-UYFDDYNLSA-N
MW317.48 g/mol
LogP1.76
Rot. Bonds3

About 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine

3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine (PubChem CID 6397464) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine
PubChem CID6397464
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine
SMILESC/C1=N\CCCN(CCCN)CC/C=N/C(C)C2C=CC=C1N2
InChIInChI=1S/C18H31N5/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/h3,7-8,10,15,17,22H,4-6,9,11-14,19H2,1-2H3/b20-10+,21-16+
InChIKeyRPZTZYIVBPSQBD-UYFDDYNLSA-N
XLogP1.76
TPSA66.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-1(16),2,10,14-tetraen-7-yl)propan-1-amine?
The IUPAC name of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine (CID 6397464) is 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine.
What is the SMILES notation for 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine?
The canonical SMILES for 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine is C/C1=N\CCCN(CCCN)CC/C=N/C(C)C2C=CC=C1N2.
What is the InChIKey of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine?
The InChIKey is RPZTZYIVBPSQBD-UYFDDYNLSA-N. The full InChI is InChI=1S/C18H31N5/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/h3,7-8,10,15,17,22H,4-6,9,11-14,19H2,1-2H3/b20-10+,21-16+.
What are the key properties of 3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine?
3-(2,12-dimethyl-3,7,11,17-tetrazabicyclo[11.3.1]heptadeca-1(16),2,10,14-tetraen-7-yl)propan-1-amine has a molecular weight of 317.48 g/mol, XLogP of 1.76, 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-1(16),2,10,14-tetraen-7-yl)propan-1-amine is sourced from PubChem (CID 6397464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).