2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol

C13H19ClN2O — CID 171277444

IUPAC2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1cccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17/h3-5,12,15,17H,2,6-9H2,1H3/t12-/m0/s1
InChIKeyYQRARCBCXLWYDQ-LBPRGKRZSA-N
MW254.76 g/mol
LogP2.40
Rot. Bonds3

About 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol

2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol (PubChem CID 171277444) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
PubChem CID171277444
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol
SMILESCC[C@@H](c1cccc(Cl)c1O)N1CCNCC1
InChIInChI=1S/C13H19ClN2O/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17/h3-5,12,15,17H,2,6-9H2,1H3/t12-/m0/s1
InChIKeyYQRARCBCXLWYDQ-LBPRGKRZSA-N
XLogP2.40
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.40
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-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
2-chloro-6-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171183032
1-[(1R)-1-(2-chlorophenyl)propyl]piperazine
CID 92754288
2-chloro-6-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305294
2-ethyl-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171298318
2-chloro-6-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171290078
2-methoxy-6-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171281629
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
1-[(1R)-1-(2,3-dimethylphenyl)propyl]piperazine
CID 96660511
1-[(1S)-1-(2,3-difluorophenyl)propyl]piperazine
CID 171164114
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
1-[(1R)-1-(2-methylphenyl)propyl]piperazine
CID 92754595

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The IUPAC name of 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol (CID 171277444) is 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol.
What is the SMILES notation for 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The canonical SMILES for 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol is CC[C@@H](c1cccc(Cl)c1O)N1CCNCC1.
What is the InChIKey of 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
The InChIKey is YQRARCBCXLWYDQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-12(16-8-6-15-7-9-16)10-4-3-5-11(14)13(10)17/h3-5,12,15,17H,2,6-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol?
2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol has a molecular weight of 254.76 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(1S)-1-piperazin-1-ylpropyl]phenol is sourced from PubChem (CID 171277444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).