(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H19Cl3N2O — CID 171189504

IUPAC(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18Cl2N2O.ClH/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1
InChIKeyVHKLNQWDCNLIKL-ZOWNYOTGSA-N
MW325.67 g/mol
LogP2.74
Rot. Bonds4

About (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171189504) has the molecular formula C13H19Cl3N2O and a molecular weight of 325.67 g/mol. Its IUPAC name is (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171189504
Molecular FormulaC13H19Cl3N2O
Molecular Weight325.67 g/mol
Exact Mass324.06
IUPAC Name(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1
InChIInChI=1S/C13H18Cl2N2O.ClH/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1
InChIKeyVHKLNQWDCNLIKL-ZOWNYOTGSA-N
XLogP2.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
(3S)-3-(4-chloro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189608
(3R)-3-[3-chloro-4-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173771
(3R)-3-(3-chlorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189010
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
1-[(1R)-1-(3,4-dichlorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171287565
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol
CID 171188975
(3R)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306644
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171189504) is (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1ccc(Cl)c(Cl)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is VHKLNQWDCNLIKL-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18Cl2N2O.ClH/c14-11-2-1-10(9-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 325.67 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dichlorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171189504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).