(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine

C25H36N4 — CID 71660284

IUPAC(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1
InChIInChI=1S/C25H36N4/c1-2-12-28(25-11-9-21-8-10-23(26)19-22(21)20-25)16-13-27-14-17-29(18-15-27)24-6-4-3-5-7-24/h3-8,10,19,25H,2,9,11-18,20,26H2,1H3/t25-/m0/s1
InChIKeyFJXRWQLSUYHSFX-VWLOTQADSA-N
MW392.59 g/mol
LogP3.66
Rot. Bonds7

About (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine

(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine (PubChem CID 71660284) has the molecular formula C25H36N4 and a molecular weight of 392.59 g/mol. Its IUPAC name is (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine.

Molecular Properties

Compound Name(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
PubChem CID71660284
Molecular FormulaC25H36N4
Molecular Weight392.59 g/mol
Exact Mass392.29
IUPAC Name(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine
SMILESCCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1
InChIInChI=1S/C25H36N4/c1-2-12-28(25-11-9-21-8-10-23(26)19-22(21)20-25)16-13-27-14-17-29(18-15-27)24-6-4-3-5-7-24/h3-8,10,19,25H,2,9,11-18,20,26H2,1H3/t25-/m0/s1
InChIKeyFJXRWQLSUYHSFX-VWLOTQADSA-N
XLogP3.66
TPSA35.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.59
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine?
The IUPAC name of (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine (CID 71660284) is (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine.
What is the SMILES notation for (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine?
The canonical SMILES for (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine is CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1.
What is the InChIKey of (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine?
The InChIKey is FJXRWQLSUYHSFX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N4/c1-2-12-28(25-11-9-21-8-10-23(26)19-22(21)20-25)16-13-27-14-17-29(18-15-27)24-6-4-3-5-7-24/h3-8,10,19,25H,2,9,11-18,20,26H2,1H3/t25-/m0/s1.
What are the key properties of (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine?
(2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine has a molecular weight of 392.59 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-N-[2-(4-phenylpiperazin-1-yl)ethyl]-2-N-propyl-1,2,3,4-tetrahydronaphthalene-2,7-diamine is sourced from PubChem (CID 71660284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).