(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol

C16H26ClN3O — CID 63371719

IUPAC(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCN(CCN(C)C)CC2)c(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-13(21)14-4-5-16(15(17)12-14)20-10-8-19(9-11-20)7-6-18(2)3/h4-5,12-13,21H,6-11H2,1-3H3/t13-/m1/s1
InChIKeyXJAQOGFXVDTMFO-CYBMUJFWSA-N
MW311.86 g/mol
LogP2.08
Rot. Bonds5

About (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol

(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol (PubChem CID 63371719) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
PubChem CID63371719
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
SMILESC[C@@H](O)c1ccc(N2CCN(CCN(C)C)CC2)c(Cl)c1
InChIInChI=1S/C16H26ClN3O/c1-13(21)14-4-5-16(15(17)12-14)20-10-8-19(9-11-20)7-6-18(2)3/h4-5,12-13,21H,6-11H2,1-3H3/t13-/m1/s1
InChIKeyXJAQOGFXVDTMFO-CYBMUJFWSA-N
XLogP2.08
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 62908356
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940987
(1R)-1-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanol
CID 63371203
(1R)-1-[3-bromo-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanamine
CID 78930470
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]piperidin-4-yl]ethanol
CID 106836509
1-[3-chloro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]ethanol
CID 62908706
1-[3-chloro-4-(4-propylpiperazin-1-yl)phenyl]-N-methylethanamine
CID 62909682
5-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzenecarbothioamide
CID 62890191
(1R)-1-[3-chloro-4-(4-methoxypiperidin-1-yl)phenyl]ethanol
CID 63370825
4-chloro-2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]benzoic acid
CID 63083188

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol?
The IUPAC name of (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol (CID 63371719) is (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol is C[C@@H](O)c1ccc(N2CCN(CCN(C)C)CC2)c(Cl)c1.
What is the InChIKey of (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol?
The InChIKey is XJAQOGFXVDTMFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H26ClN3O/c1-13(21)14-4-5-16(15(17)12-14)20-10-8-19(9-11-20)7-6-18(2)3/h4-5,12-13,21H,6-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol?
(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol has a molecular weight of 311.86 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol is sourced from PubChem (CID 63371719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).