[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol

C14H21ClN2O — CID 3059225

IUPAC[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol
SMILESCC(C)N1CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(2)16-5-7-17(8-6-16)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyLMHOVEOCHOIYLQ-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.36
Rot. Bonds3

About [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol

[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol (PubChem CID 3059225) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol
PubChem CID3059225
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol
SMILESCC(C)N1CCN(c2ccc(CO)c(Cl)c2)CC1
InChIInChI=1S/C14H21ClN2O/c1-11(2)16-5-7-17(8-6-16)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3
InChIKeyLMHOVEOCHOIYLQ-UHFFFAOYSA-N
XLogP2.36
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol?
The IUPAC name of [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol (CID 3059225) is [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol.
What is the SMILES notation for [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol?
The canonical SMILES for [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol is CC(C)N1CCN(c2ccc(CO)c(Cl)c2)CC1.
What is the InChIKey of [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol?
The InChIKey is LMHOVEOCHOIYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-11(2)16-5-7-17(8-6-16)13-4-3-12(10-18)14(15)9-13/h3-4,9,11,18H,5-8,10H2,1-2H3.
What are the key properties of [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol?
[2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol has a molecular weight of 268.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(4-propan-2-ylpiperazin-1-yl)phenyl]methanol is sourced from PubChem (CID 3059225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).