5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine

C21H33F2N3 — CID 150453464

IUPAC5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CCCCN1CCNCC1)C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C21H33F2N3/c1-2-9-26(11-4-3-10-25-12-7-24-8-13-25)19-5-6-20-17(15-19)14-18(22)16-21(20)23/h14,16,19,24H,2-13,15H2,1H3
InChIKeyHOHJJIIJEIEAGF-UHFFFAOYSA-N
MW365.51 g/mol
LogP3.22
Rot. Bonds8

About 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine

5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 150453464) has the molecular formula C21H33F2N3 and a molecular weight of 365.51 g/mol. Its IUPAC name is 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID150453464
Molecular FormulaC21H33F2N3
Molecular Weight365.51 g/mol
Exact Mass365.26
IUPAC Name5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCCCN(CCCCN1CCNCC1)C1CCc2c(F)cc(F)cc2C1
InChIInChI=1S/C21H33F2N3/c1-2-9-26(11-4-3-10-25-12-7-24-8-13-25)19-5-6-20-17(15-19)14-18(22)16-21(20)23/h14,16,19,24H,2-13,15H2,1H3
InChIKeyHOHJJIIJEIEAGF-UHFFFAOYSA-N
XLogP3.22
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.51
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine (CID 150453464) is 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine is CCCN(CCCCN1CCNCC1)C1CCc2c(F)cc(F)cc2C1.
What is the InChIKey of 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is HOHJJIIJEIEAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F2N3/c1-2-9-26(11-4-3-10-25-12-7-24-8-13-25)19-5-6-20-17(15-19)14-18(22)16-21(20)23/h14,16,19,24H,2-13,15H2,1H3.
What are the key properties of 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine?
5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 365.51 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-N-(4-piperazin-1-ylbutyl)-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 150453464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).