2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride

C15H23Cl2FN2O — CID 171298010

IUPAC2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
SMILESCc1ccc(F)c(O)c1[C@H](C1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyKNKZWHCVEFRYBB-UTLKBRERSA-N
MW337.27 g/mol
LogP3.04
Rot. Bonds3

About 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride

2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride (PubChem CID 171298010) has the molecular formula C15H23Cl2FN2O and a molecular weight of 337.27 g/mol. Its IUPAC name is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride.

Molecular Properties

Compound Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
PubChem CID171298010
Molecular FormulaC15H23Cl2FN2O
Molecular Weight337.27 g/mol
Exact Mass336.12
IUPAC Name2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
SMILESCc1ccc(F)c(O)c1[C@H](C1CC1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21FN2O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m0../s1
InChIKeyKNKZWHCVEFRYBB-UTLKBRERSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.27
LogP ≤ 53.04
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-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
6-amino-2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3-methylphenol;dihydrochloride
CID 171300529
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
CID 171300095
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
6-amino-3-methyl-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300539
6-amino-2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-3-methylphenol
CID 171298055
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-6-methyl-3-nitrophenol;dihydrochloride
CID 171301689

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride?
The IUPAC name of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride (CID 171298010) is 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride.
What is the SMILES notation for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride?
The canonical SMILES for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride is Cc1ccc(F)c(O)c1[C@H](C1CC1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride?
The InChIKey is KNKZWHCVEFRYBB-UTLKBRERSA-N. The full InChI is InChI=1S/C15H21FN2O.2ClH/c1-10-2-5-12(16)15(19)13(10)14(11-3-4-11)18-8-6-17-7-9-18;;/h2,5,11,14,17,19H,3-4,6-9H2,1H3;2*1H/t14-;;/m0../s1.
What are the key properties of 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride?
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride has a molecular weight of 337.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride is sourced from PubChem (CID 171298010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).