4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine

C23H31N3 — CID 22397692

IUPAC4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C23H31N3/c24-13-5-6-14-25-15-17-26(18-16-25)23-21-9-3-1-7-19(21)11-12-20-8-2-4-10-22(20)23/h1-4,7-10,23H,5-6,11-18,24H2
InChIKeyBISYLYBDRSIRHQ-UHFFFAOYSA-N
MW349.52 g/mol
LogP3.23
Rot. Bonds5

About 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine

4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine (PubChem CID 22397692) has the molecular formula C23H31N3 and a molecular weight of 349.52 g/mol. Its IUPAC name is 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
PubChem CID22397692
Molecular FormulaC23H31N3
Molecular Weight349.52 g/mol
Exact Mass349.25
IUPAC Name4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine
SMILESNCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1
InChIInChI=1S/C23H31N3/c24-13-5-6-14-25-15-17-26(18-16-25)23-21-9-3-1-7-19(21)11-12-20-8-2-4-10-22(20)23/h1-4,7-10,23H,5-6,11-18,24H2
InChIKeyBISYLYBDRSIRHQ-UHFFFAOYSA-N
XLogP3.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propan-1-ol
CID 11522885
1-but-3-ynyl-4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazine
CID 101343557
[1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidin-4-yl]methanamine
CID 14950886
4-(1,3-dihydroisoindol-2-yl)butan-1-amine
CID 62205174
(E)-3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]prop-1-ene-1,2-diol
CID 11581107
2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)piperazin-1-yl]ethanamine
CID 10515461
1-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-2-ol
CID 11121672
4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-amine;hydrochloride
CID 68962885
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]but-2-ynyl acetate
CID 10916092
(Z)-3-pyridin-3-yl-N-[4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butyl]prop-2-enamide
CID 68504453
4-hexyl-1-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine
CID 23381499
2-N,4-N-bis(prop-2-enyl)-6-N-[2-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]ethyl]-1,3,5-triazine-2,4,6-triamine;bis((E)-but-2-enedioic acid)
CID 67857735

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine (CID 22397692) is 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine is NCCCCN1CCN(C2c3ccccc3CCc3ccccc32)CC1.
What is the InChIKey of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine?
The InChIKey is BISYLYBDRSIRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3/c24-13-5-6-14-25-15-17-26(18-16-25)23-21-9-3-1-7-19(21)11-12-20-8-2-4-10-22(20)23/h1-4,7-10,23H,5-6,11-18,24H2.
What are the key properties of 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine?
4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine has a molecular weight of 349.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]butan-1-amine is sourced from PubChem (CID 22397692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).