N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine

C16H32N6 — CID 123840997

IUPACN-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine
SMILESCCNCC1(C)CCn2cc(nn2)CNC(C)(CC)CCN1
InChIInChI=1S/C16H32N6/c1-5-15(3)7-9-18-16(4,13-17-6-2)8-10-22-12-14(11-19-15)20-21-22/h12,17-19H,5-11,13H2,1-4H3
InChIKeyCXKBFOVDSQTGLR-UHFFFAOYSA-N
MW308.47 g/mol
LogP1.29
Rot. Bonds4

About N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine

N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine (PubChem CID 123840997) has the molecular formula C16H32N6 and a molecular weight of 308.47 g/mol. Its IUPAC name is N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine
PubChem CID123840997
Molecular FormulaC16H32N6
Molecular Weight308.47 g/mol
Exact Mass308.27
IUPAC NameN-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine
SMILESCCNCC1(C)CCn2cc(nn2)CNC(C)(CC)CCN1
InChIInChI=1S/C16H32N6/c1-5-15(3)7-9-18-16(4,13-17-6-2)8-10-22-12-14(11-19-15)20-21-22/h12,17-19H,5-11,13H2,1-4H3
InChIKeyCXKBFOVDSQTGLR-UHFFFAOYSA-N
XLogP1.29
TPSA66.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine?
The IUPAC name of N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine (CID 123840997) is N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine?
The canonical SMILES for N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine is CCNCC1(C)CCn2cc(nn2)CNC(C)(CC)CCN1.
What is the InChIKey of N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine?
The InChIKey is CXKBFOVDSQTGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N6/c1-5-15(3)7-9-18-16(4,13-17-6-2)8-10-22-12-14(11-19-15)20-21-22/h12,17-19H,5-11,13H2,1-4H3.
What are the key properties of N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine?
N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine has a molecular weight of 308.47 g/mol, XLogP of 1.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-ethyl-4,8-dimethyl-1,5,9,12,13-pentazabicyclo[9.2.1]tetradeca-11(14),12-dien-4-yl)methyl]ethanamine is sourced from PubChem (CID 123840997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).