2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol

C14H21ClN2O — CID 117425704

IUPAC2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)c(O)c(CN2CCNCC2)c1
InChIInChI=1S/C14H21ClN2O/c1-10(2)11-7-12(14(18)13(15)8-11)9-17-5-3-16-4-6-17/h7-8,10,16,18H,3-6,9H2,1-2H3
InChIKeyPWWVXTVIGFJYPK-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.57
Rot. Bonds3

About 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol

2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol (PubChem CID 117425704) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol.

Molecular Properties

Compound Name2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
PubChem CID117425704
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
SMILESCC(C)c1cc(Cl)c(O)c(CN2CCNCC2)c1
InChIInChI=1S/C14H21ClN2O/c1-10(2)11-7-12(14(18)13(15)8-11)9-17-5-3-16-4-6-17/h7-8,10,16,18H,3-6,9H2,1-2H3
InChIKeyPWWVXTVIGFJYPK-UHFFFAOYSA-N
XLogP2.57
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.57
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-(difluoromethyl)-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol
CID 117457896
1-[(2,3-dimethyl-5-propan-2-ylphenyl)methyl]piperazine
CID 117368977
1-[[2-chloro-4-(1-fluoroethyl)phenyl]methyl]piperazine
CID 117395462
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
3-chloro-6-(piperazin-1-ylmethyl)benzene-1,2-diol
CID 117358874
1-[(2-methyl-5-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 82498363
2-chloro-3,5-dimethyl-6-(piperazin-1-ylmethyl)phenol
CID 117390249
1-[(5-chloro-3,4-dimethoxy-2-propan-2-ylphenyl)methyl]piperazine
CID 117497936
[3-chloro-4-(piperazin-1-ylmethyl)phenyl]-pyrrolidin-1-ylmethanol
CID 123584739
1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 55028009
5-chloro-2-methoxy-4-(piperazin-1-ylmethyl)phenol
CID 117395379
2-(aminomethyl)-6-[[4-[[3-(aminomethyl)-2-hydroxy-5-methylphenyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-methylphenol
CID 170744074

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The IUPAC name of 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol (CID 117425704) is 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol.
What is the SMILES notation for 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The canonical SMILES for 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol is CC(C)c1cc(Cl)c(O)c(CN2CCNCC2)c1.
What is the InChIKey of 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
The InChIKey is PWWVXTVIGFJYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-10(2)11-7-12(14(18)13(15)8-11)9-17-5-3-16-4-6-17/h7-8,10,16,18H,3-6,9H2,1-2H3.
What are the key properties of 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol?
2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol has a molecular weight of 268.79 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(piperazin-1-ylmethyl)-4-propan-2-ylphenol is sourced from PubChem (CID 117425704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).