(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol

C16H25ClN2O — CID 78940987

IUPAC(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(C)CN1CCN(c2ccc([C@H](C)O)cc2Cl)CC1
InChIInChI=1S/C16H25ClN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyVLDAMVOQJCGJGU-ZDUSSCGKSA-N
MW296.84 g/mol
LogP3.17
Rot. Bonds4

About (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol

(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol (PubChem CID 78940987) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
PubChem CID78940987
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
SMILESCC(C)CN1CCN(c2ccc([C@H](C)O)cc2Cl)CC1
InChIInChI=1S/C16H25ClN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1
InChIKeyVLDAMVOQJCGJGU-ZDUSSCGKSA-N
XLogP3.17
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[3-bromo-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 78940984
1-[3-chloro-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 62908356
(1R)-1-[3-chloro-4-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]ethanol
CID 63371203
(1R)-1-[3-chloro-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]ethanol
CID 63371719
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 81151197
1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 62777793
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724
3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]benzaldehyde
CID 81146170
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-(2-methylpropyl)piperazin-1-yl]phenyl]propan-2-amine
CID 81159332

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol (CID 78940987) is (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol is CC(C)CN1CCN(c2ccc([C@H](C)O)cc2Cl)CC1.
What is the InChIKey of (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
The InChIKey is VLDAMVOQJCGJGU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25ClN2O/c1-12(2)11-18-6-8-19(9-7-18)16-5-4-14(13(3)20)10-15(16)17/h4-5,10,12-13,20H,6-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol?
(1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol has a molecular weight of 296.84 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol is sourced from PubChem (CID 78940987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).