3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine

C24H43N3O2 — CID 54856337

IUPAC3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
SMILESCCCCCOc1ccc(CN2CCN(CCCN)CC2)c(OCCCCC)c1
InChIInChI=1S/C24H43N3O2/c1-3-5-7-18-28-23-11-10-22(24(20-23)29-19-8-6-4-2)21-27-16-14-26(15-17-27)13-9-12-25/h10-11,20H,3-9,12-19,21,25H2,1-2H3
InChIKeyGQLISWLECGWLOK-UHFFFAOYSA-N
MW405.63 g/mol
LogP4.29
Rot. Bonds15

About 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine

3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine (PubChem CID 54856337) has the molecular formula C24H43N3O2 and a molecular weight of 405.63 g/mol. Its IUPAC name is 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
PubChem CID54856337
Molecular FormulaC24H43N3O2
Molecular Weight405.63 g/mol
Exact Mass405.34
IUPAC Name3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
SMILESCCCCCOc1ccc(CN2CCN(CCCN)CC2)c(OCCCCC)c1
InChIInChI=1S/C24H43N3O2/c1-3-5-7-18-28-23-11-10-22(24(20-23)29-19-8-6-4-2)21-27-16-14-26(15-17-27)13-9-12-25/h10-11,20H,3-9,12-19,21,25H2,1-2H3
InChIKeyGQLISWLECGWLOK-UHFFFAOYSA-N
XLogP4.29
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.63
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-decoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856258
3-[4-[(2,4-dioctoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856519
[2,4-di(docosoxy)phenyl]methanamine
CID 66652643
(2-octoxy-4-propoxyphenyl)methanamine
CID 43472093
[4-propoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]methanol
CID 61494348
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
(2,4-dipentoxyphenyl)methanol
CID 54794877
3-[4-[(2-fluoro-4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 102876137
3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
3-[4-[[2,4-bis(2-phenoxyethoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856256
N-[(2,4-dioctoxyphenyl)methyl]butan-1-amine
CID 54804875
1-methyl-4-[(4-pentoxyphenyl)methyl]piperazine
CID 112798089

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine (CID 54856337) is 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine is CCCCCOc1ccc(CN2CCN(CCCN)CC2)c(OCCCCC)c1.
What is the InChIKey of 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
The InChIKey is GQLISWLECGWLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43N3O2/c1-3-5-7-18-28-23-11-10-22(24(20-23)29-19-8-6-4-2)21-27-16-14-26(15-17-27)13-9-12-25/h10-11,20H,3-9,12-19,21,25H2,1-2H3.
What are the key properties of 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine?
3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine has a molecular weight of 405.63 g/mol, XLogP of 4.29, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,4-dipentoxyphenyl)methyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 54856337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).