2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride

C16H26Cl2N2O — CID 171288275

IUPAC2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
SMILESCc1ccc(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-12-2-5-16(19)14(10-12)15(11-13-3-4-13)18-8-6-17-7-9-18;;/h2,5,10,13,15,17,19H,3-4,6-9,11H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyXYMDQDMJAPAFPP-QCUBGVIVSA-N
MW333.30 g/mol
LogP3.29
Rot. Bonds4

About 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride

2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride (PubChem CID 171288275) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
PubChem CID171288275
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC Name2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
SMILESCc1ccc(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C16H24N2O.2ClH/c1-12-2-5-16(19)14(10-12)15(11-13-3-4-13)18-8-6-17-7-9-18;;/h2,5,10,13,15,17,19H,3-4,6-9,11H2,1H3;2*1H/t15-;;/m1../s1
InChIKeyXYMDQDMJAPAFPP-QCUBGVIVSA-N
XLogP3.29
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288255
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
1-[(1S)-2-cyclopropyl-1-(2-fluoro-4-methylphenyl)ethyl]piperazine;hydrochloride
CID 171163632
1-[(1S)-1-(2-bromo-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171275502
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034
4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171166664
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
4-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-3,5-dimethylphenol;dihydrochloride
CID 171272960
1-[(1S)-2-cyclopropyl-1-(2,4,6-trimethylphenyl)ethyl]piperazine;dihydrochloride
CID 171277972
4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The IUPAC name of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride (CID 171288275) is 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The canonical SMILES for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride is Cc1ccc(O)c([C@@H](CC2CC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
The InChIKey is XYMDQDMJAPAFPP-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H24N2O.2ClH/c1-12-2-5-16(19)14(10-12)15(11-13-3-4-13)18-8-6-17-7-9-18;;/h2,5,10,13,15,17,19H,3-4,6-9,11H2,1H3;2*1H/t15-;;/m1../s1.
What are the key properties of 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride?
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride has a molecular weight of 333.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride is sourced from PubChem (CID 171288275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).