4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline

C18H34N6 — CID 15294221

IUPAC4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
SMILESNc1ccc(CCN2CCNCCNCCNCCNCC2)cc1
InChIInChI=1S/C18H34N6/c19-18-3-1-17(2-4-18)5-14-24-15-12-22-10-8-20-6-7-21-9-11-23-13-16-24/h1-4,20-23H,5-16,19H2
InChIKeyLUPRIYJPUIUQKY-UHFFFAOYSA-N
MW334.51 g/mol
LogP-0.51
Rot. Bonds3

About 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline

4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline (PubChem CID 15294221) has the molecular formula C18H34N6 and a molecular weight of 334.51 g/mol. Its IUPAC name is 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline.

Molecular Properties

Compound Name4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
PubChem CID15294221
Molecular FormulaC18H34N6
Molecular Weight334.51 g/mol
Exact Mass334.28
IUPAC Name4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline
SMILESNc1ccc(CCN2CCNCCNCCNCCNCC2)cc1
InChIInChI=1S/C18H34N6/c19-18-3-1-17(2-4-18)5-14-24-15-12-22-10-8-20-6-7-21-9-11-23-13-16-24/h1-4,20-23H,5-16,19H2
InChIKeyLUPRIYJPUIUQKY-UHFFFAOYSA-N
XLogP-0.51
TPSA77.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 5-0.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 82086321
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CID 117389286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline?
The IUPAC name of 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline (CID 15294221) is 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline.
What is the SMILES notation for 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline?
The canonical SMILES for 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline is Nc1ccc(CCN2CCNCCNCCNCCNCC2)cc1.
What is the InChIKey of 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline?
The InChIKey is LUPRIYJPUIUQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N6/c19-18-3-1-17(2-4-18)5-14-24-15-12-22-10-8-20-6-7-21-9-11-23-13-16-24/h1-4,20-23H,5-16,19H2.
What are the key properties of 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline?
4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline has a molecular weight of 334.51 g/mol, XLogP of -0.51, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,4,7,10,13-pentazacyclopentadec-1-yl)ethyl]aniline is sourced from PubChem (CID 15294221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).