4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

C16H23ClN2O2 — CID 171284751

IUPAC4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c17-13-1-2-15(20)14(11-13)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1
InChIKeyFKIGZIUQTHLGGB-MRXNPFEDSA-N
MW310.82 g/mol
LogP2.42
Rot. Bonds3

About 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol

4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (PubChem CID 171284751) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
PubChem CID171284751
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC Name4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
SMILESOc1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1
InChIInChI=1S/C16H23ClN2O2/c17-13-1-2-15(20)14(11-13)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1
InChIKeyFKIGZIUQTHLGGB-MRXNPFEDSA-N
XLogP2.42
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171272117
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
4-methoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171275905
4-[(S)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,3-diol
CID 171274036
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
1-[(R)-(5-chloro-2-nitrophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171291034
5-bromo-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171277427
3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]benzene-1,2-diol;dihydrochloride
CID 171287326
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
1-[(S)-cyclopropyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171275931
4-bromo-3-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171289192
4-bromo-2-chloro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297739

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The IUPAC name of 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol (CID 171284751) is 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol.
What is the SMILES notation for 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The canonical SMILES for 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is Oc1ccc(Cl)cc1[C@@H](C1CCOCC1)N1CCNCC1.
What is the InChIKey of 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
The InChIKey is FKIGZIUQTHLGGB-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c17-13-1-2-15(20)14(11-13)16(12-3-9-21-10-4-12)19-7-5-18-6-8-19/h1-2,11-12,16,18,20H,3-10H2/t16-/m1/s1.
What are the key properties of 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol?
4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol has a molecular weight of 310.82 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol is sourced from PubChem (CID 171284751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).