2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride

C27H50ClN3 — CID 139602937

IUPAC2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride
SMILESCCCCCCCCCCCCCCCN1CCN(CC(N)c2ccccc2)CC1.Cl
InChIInChI=1S/C27H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29-21-23-30(24-22-29)25-27(28)26-18-15-14-16-19-26;/h14-16,18-19,27H,2-13,17,20-25,28H2,1H3;1H
InChIKeyCXMIQUBTZBWLGK-UHFFFAOYSA-N
MW452.17 g/mol
LogP6.82
Rot. Bonds17

About 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride

2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride (PubChem CID 139602937) has the molecular formula C27H50ClN3 and a molecular weight of 452.17 g/mol. Its IUPAC name is 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound Name2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride
PubChem CID139602937
Molecular FormulaC27H50ClN3
Molecular Weight452.17 g/mol
Exact Mass451.37
IUPAC Name2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride
SMILESCCCCCCCCCCCCCCCN1CCN(CC(N)c2ccccc2)CC1.Cl
InChIInChI=1S/C27H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29-21-23-30(24-22-29)25-27(28)26-18-15-14-16-19-26;/h14-16,18-19,27H,2-13,17,20-25,28H2,1H3;1H
InChIKeyCXMIQUBTZBWLGK-UHFFFAOYSA-N
XLogP6.82
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.17
LogP ≤ 56.82
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

1-benzhydryl-4-octylpiperazine
CID 12006583
1-benzyl-4-heptylpiperazine
CID 22088087
(1R)-2-(azetidin-1-yl)-1-phenylethanamine
CID 58948538
1-phenylhexan-1-amine;hydrochloride
CID 3033249
1-phenyldecan-1-amine
CID 43175860
1-benzhydryl-4-butylpiperazine
CID 13416419
N-[(1R)-2-(4-methylpiperazin-1-yl)-1-phenylethyl]hexanamide
CID 95149857
(1R)-2-morpholin-4-yl-1-phenylethanamine
CID 6927910
1-octylaziridine
CID 544653
1,4,7-tridodecyl-1,4,7-triazonane
CID 66887116
1-phenylheptadecan-1-amine;hydrobromide
CID 20538047
chloromethane;1-phenyltridecan-1-amine
CID 175245788

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride?
The IUPAC name of 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride (CID 139602937) is 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride.
What is the SMILES notation for 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride?
The canonical SMILES for 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride is CCCCCCCCCCCCCCCN1CCN(CC(N)c2ccccc2)CC1.Cl.
What is the InChIKey of 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride?
The InChIKey is CXMIQUBTZBWLGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29-21-23-30(24-22-29)25-27(28)26-18-15-14-16-19-26;/h14-16,18-19,27H,2-13,17,20-25,28H2,1H3;1H.
What are the key properties of 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride?
2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride has a molecular weight of 452.17 g/mol, XLogP of 6.82, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentadecylpiperazin-1-yl)-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 139602937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).