2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol

C25H29ClN2O2 — CID 58368990

IUPAC2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
SMILESCC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3
InChIKeyORCOIJMUGPINPE-UHFFFAOYSA-N
MW424.97 g/mol
LogP4.23
Rot. Bonds6

About 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol

2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol (PubChem CID 58368990) has the molecular formula C25H29ClN2O2 and a molecular weight of 424.97 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
PubChem CID58368990
Molecular FormulaC25H29ClN2O2
Molecular Weight424.97 g/mol
Exact Mass424.19
IUPAC Name2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol
SMILESCC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3
InChIKeyORCOIJMUGPINPE-UHFFFAOYSA-N
XLogP4.23
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.97
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol with MolForge

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Related Compounds

(1R,2S)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16111636
(1S,2S)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124549
(1R,2R)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124550
(1S,2R)-2-(4-benzylpiperazin-1-yl)-1-(5-chloro-6-methoxynaphthalen-2-yl)propan-1-ol
CID 16124551
2-[Benzyl(propan-2-yl)amino]-1-naphthalen-2-ylethanol
CID 59570700
2-(Dibutylamino)-1-[5,7-dichloro-3-(4-chlorophenyl)naphthalen-1-yl]ethanol;hydrochloride
CID 12475915
3-[(3,4-Dichlorophenyl)methyl-propan-2-ylamino]-1-naphthalen-2-ylpropan-1-ol
CID 59570698
3-(4-Benzylpiperazin-1-yl)-1-naphthalen-2-ylpropan-1-ol
CID 59570701
3-[(3-Chloro-4-fluorophenyl)methyl-propan-2-ylamino]-1-naphthalen-2-ylpropan-1-ol
CID 59570775
1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
CID 138606858
1-(9-Chlorophenanthren-1-yl)-2-(dibutylamino)ethanol
CID 423193
1-(9-Chlorophenanthren-1-yl)-2-(dipropylamino)ethanol
CID 423194

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol (CID 58368990) is 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol is CC(C(O)c1ccc2c(Cl)c(CO)ccc2c1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
The InChIKey is ORCOIJMUGPINPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O2/c1-18(28-13-11-27(12-14-28)16-19-5-3-2-4-6-19)25(30)21-9-10-23-20(15-21)7-8-22(17-29)24(23)26/h2-10,15,18,25,29-30H,11-14,16-17H2,1H3.
What are the key properties of 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol?
2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol has a molecular weight of 424.97 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-1-[5-chloro-6-(hydroxymethyl)naphthalen-2-yl]propan-1-ol is sourced from PubChem (CID 58368990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).