2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride

C19H33Cl2N3O — CID 171272322

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-3-21(4-2)16-7-8-17(19(23)14-16)18(13-15-5-6-15)22-11-9-20-10-12-22;;/h7-8,14-15,18,20,23H,3-6,9-13H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyCJXMXRVIVLOIOL-NTEVMMBTSA-N
MW390.40 g/mol
LogP3.83
Rot. Bonds7

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride (PubChem CID 171272322) has the molecular formula C19H33Cl2N3O and a molecular weight of 390.40 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
PubChem CID171272322
Molecular FormulaC19H33Cl2N3O
Molecular Weight390.40 g/mol
Exact Mass389.20
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride
SMILESCCN(CC)c1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-3-21(4-2)16-7-8-17(19(23)14-16)18(13-15-5-6-15)22-11-9-20-10-12-22;;/h7-8,14-15,18,20,23H,3-6,9-13H2,1-2H3;2*1H/t18-;;/m0../s1
InChIKeyCJXMXRVIVLOIOL-NTEVMMBTSA-N
XLogP3.83
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-2-[(1R)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310598
5-(diethylamino)-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302291
5-(diethylamino)-2-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307249
5-(diethylamino)-2-[(1S)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171308548
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-diethylaniline
CID 171279366
5-(diethylamino)-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284943
5-(diethylamino)-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171284953
5-(diethylamino)-2-[(R)-piperazin-1-yl(thiophen-2-yl)methyl]phenol;dihydrochloride
CID 171272314
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
3-chloro-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-N,N-dimethylaniline;dihydrochloride
CID 171294553
2-[(1S)-1-amino-2-cyclopropylethyl]-5-(diethylamino)phenol
CID 171217385
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride (CID 171272322) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride is CCN(CC)c1ccc([C@H](CC2CC2)N2CCNCC2)c(O)c1.Cl.Cl.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride?
The InChIKey is CJXMXRVIVLOIOL-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H31N3O.2ClH/c1-3-21(4-2)16-7-8-17(19(23)14-16)18(13-15-5-6-15)22-11-9-20-10-12-22;;/h7-8,14-15,18,20,23H,3-6,9-13H2,1-2H3;2*1H/t18-;;/m0../s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride has a molecular weight of 390.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-5-(diethylamino)phenol;dihydrochloride is sourced from PubChem (CID 171272322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).