3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol

C12H17ClN2O — CID 114321095

IUPAC3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2c(O)cccc2Cl)CCN1
InChIInChI=1S/C12H17ClN2O/c1-9-7-15(6-5-14-9)8-10-11(13)3-2-4-12(10)16/h2-4,9,14,16H,5-8H2,1H3
InChIKeyQDMNEOBDCVAPLN-UHFFFAOYSA-N
MW240.73 g/mol
LogP1.84
Rot. Bonds2

About 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol

3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol (PubChem CID 114321095) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
PubChem CID114321095
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol
SMILESCC1CN(Cc2c(O)cccc2Cl)CCN1
InChIInChI=1S/C12H17ClN2O/c1-9-7-15(6-5-14-9)8-10-11(13)3-2-4-12(10)16/h2-4,9,14,16H,5-8H2,1H3
InChIKeyQDMNEOBDCVAPLN-UHFFFAOYSA-N
XLogP1.84
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 51.84
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

3-chloro-2-[(3,4-dimethylpiperidin-1-yl)methyl]phenol
CID 113346151
(3R)-1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperazine
CID 103885963
3-chloro-2-[(3,5-dimethylpiperidin-1-yl)methyl]phenol
CID 82974860
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidin-3-ol
CID 115879745
(3S)-1-benzyl-3-methylpiperazine;hydrochloride
CID 52982949
1-benzyl-3-methylpiperazine;ethane
CID 166543639
2-methyl-6-[(3-methylpiperazin-1-yl)methyl]phenol
CID 115903802
(3S)-1-[(6-chloro-2-pyridinyl)methyl]-3-methylpiperazine
CID 104976962
(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845844
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
CID 120845888
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
3-chloro-6-[[(3S)-3-methylpiperazin-1-yl]methyl]pyridazine
CID 97163264

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol (CID 114321095) is 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol is CC1CN(Cc2c(O)cccc2Cl)CCN1.
What is the InChIKey of 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol?
The InChIKey is QDMNEOBDCVAPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-9-7-15(6-5-14-9)8-10-11(13)3-2-4-12(10)16/h2-4,9,14,16H,5-8H2,1H3.
What are the key properties of 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol?
3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol has a molecular weight of 240.73 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3-methylpiperazin-1-yl)methyl]phenol is sourced from PubChem (CID 114321095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).