(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride

C16H26ClN3O — CID 56588434

IUPAC(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(N2CCNC[C@@H]2C)ccc1N1CC[C@@H](O)C1.Cl
InChIInChI=1S/C16H25N3O.ClH/c1-12-9-14(19-8-6-17-10-13(19)2)3-4-16(12)18-7-5-15(20)11-18;/h3-4,9,13,15,17,20H,5-8,10-11H2,1-2H3;1H/t13-,15+;/m0./s1
InChIKeyHOKDHXPRNOAYLH-NQQJLSKUSA-N
MW311.86 g/mol
LogP1.79
Rot. Bonds2

About (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride

(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 56588434) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
PubChem CID56588434
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
SMILESCc1cc(N2CCNC[C@@H]2C)ccc1N1CC[C@@H](O)C1.Cl
InChIInChI=1S/C16H25N3O.ClH/c1-12-9-14(19-8-6-17-10-13(19)2)3-4-16(12)18-7-5-15(20)11-18;/h3-4,9,13,15,17,20H,5-8,10-11H2,1-2H3;1H/t13-,15+;/m0./s1
InChIKeyHOKDHXPRNOAYLH-NQQJLSKUSA-N
XLogP1.79
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-((4-octylphenylamino)methyl)pyrrolidin-3-ol
CID 45255202
2-Methyl-4-(N-ethyl-N-(beta-hydroxyethyl)amino)aniline
CID 75383
2-Propanol, 1-(isopropylamino)-3-o-toluidino-, dihydrochloride
CID 209573
2-Propanol, 1-(isopropylamino)-3-m-toluidino-, dihydrochloride
CID 209575
2-Propanol, 1-(isopropylamino)-3-(2,5-xylidino)-, dihydrochloride
CID 209581
1-Piperazineethanol, alpha-anilinomethyl-4-tolyl-
CID 3056406
1-(4-Amino-3-methylphenyl)piperidin-4-ol
CID 43436160
1-[2-(Aminomethyl)phenyl]pyrrolidin-3-ol
CID 53408245
1-[(3-Aminophenyl)methyl]pyrrolidin-3-ol
CID 62942418
3-{[4-(2,5-Dimethylphenyl)piperazin-1-YL]methyl}pyrrolidin-3-OL
CID 70711954
3-({[2-(3,4-dihydroquinolin-1(2H)-yl)ethyl]amino}methyl)pyrrolidin-3-ol
CID 70719541
US10981917, Example 194
CID 135304231

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride (CID 56588434) is (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride is Cc1cc(N2CCNC[C@@H]2C)ccc1N1CC[C@@H](O)C1.Cl.
What is the InChIKey of (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is HOKDHXPRNOAYLH-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H25N3O.ClH/c1-12-9-14(19-8-6-17-10-13(19)2)3-4-16(12)18-7-5-15(20)11-18;/h3-4,9,13,15,17,20H,5-8,10-11H2,1-2H3;1H/t13-,15+;/m0./s1.
What are the key properties of (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
(3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 311.86 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 56588434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).