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

C16H26ClN3O — CID 56588420

IUPAC(3S)-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-SLHAJLBXSA-N
MW311.86 g/mol
LogP1.79
Rot. Bonds2

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

(3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 56588420) has the molecular formula C16H26ClN3O and a molecular weight of 311.86 g/mol. Its IUPAC name is (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride
PubChem CID56588420
Molecular FormulaC16H26ClN3O
Molecular Weight311.86 g/mol
Exact Mass311.18
IUPAC Name(3S)-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-SLHAJLBXSA-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'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride (CID 56588420) is (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for (3S)-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 (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is HOKDHXPRNOAYLH-SLHAJLBXSA-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 (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride?
(3S)-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 (3S)-1-[2-methyl-4-[(2S)-2-methylpiperazin-1-yl]phenyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 56588420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).