4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol

C16H23ClN2O — CID 171272117

IUPAC4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H23ClN2O/c17-13-5-6-15(20)14(11-13)16(12-3-1-2-4-12)19-9-7-18-8-10-19/h5-6,11-12,16,18,20H,1-4,7-10H2/t16-/m0/s1
InChIKeyLUKUBWHGTMIWHT-INIZCTEOSA-N
MW294.83 g/mol
LogP3.18
Rot. Bonds3

About 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol

4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol (PubChem CID 171272117) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
PubChem CID171272117
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1[C@H](C1CCCC1)N1CCNCC1
InChIInChI=1S/C16H23ClN2O/c17-13-5-6-15(20)14(11-13)16(12-3-1-2-4-12)19-9-7-18-8-10-19/h5-6,11-12,16,18,20H,1-4,7-10H2/t16-/m0/s1
InChIKeyLUKUBWHGTMIWHT-INIZCTEOSA-N
XLogP3.18
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.18
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

4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171284751
1-[(R)-cyclohexyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171288565
1-[(S)-(5-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171275461
3-[(S)-cyclopentyl(piperazin-1-yl)methyl]-4-hydroxybenzonitrile
CID 171298533
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
2-[(R)-cyclobutyl(piperazin-1-yl)methyl]-4-methylphenol
CID 171288260
1-[(R)-(2-bromo-5-chlorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289352
2,4-dichloro-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]phenol
CID 171284821
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171276766
1-[(R)-(4-chloro-2-methylphenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294012
1-[(R)-(4-chloro-2-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288703
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol (CID 171272117) is 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol is Oc1ccc(Cl)cc1[C@H](C1CCCC1)N1CCNCC1.
What is the InChIKey of 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
The InChIKey is LUKUBWHGTMIWHT-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23ClN2O/c17-13-5-6-15(20)14(11-13)16(12-3-1-2-4-12)19-9-7-18-8-10-19/h5-6,11-12,16,18,20H,1-4,7-10H2/t16-/m0/s1.
What are the key properties of 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol?
4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol has a molecular weight of 294.83 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171272117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).