1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine

C13H19ClN2O — CID 65419171

IUPAC1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
SMILESCOc1ccc(CN2CCNC(C)C2)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10-8-16(6-5-15-10)9-11-3-4-13(17-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyJFZNHJOUZVJBNC-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.14
Rot. Bonds3

About 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine

1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine (PubChem CID 65419171) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine.

Molecular Properties

Compound Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
PubChem CID65419171
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine
SMILESCOc1ccc(CN2CCNC(C)C2)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-10-8-16(6-5-15-10)9-11-3-4-13(17-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3
InChIKeyJFZNHJOUZVJBNC-UHFFFAOYSA-N
XLogP2.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
(3S)-1-[(4-methoxy-3-methylphenyl)methyl]-3-methylpiperazine
CID 95450816
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
(3R)-1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937270
(3S)-1-[(3-methoxy-4-methylphenyl)methyl]-3-methylpiperazine
CID 120845778
(3R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 96937266
(3S)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 66524664
(3R)-1-[(4-methoxyphenyl)methyl]-3-methylpiperazine
CID 86328502
1-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3-methylpiperazine
CID 65416136
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
1-[(3-bromo-4-methoxyphenyl)methyl]-3-methyl-1,4-diazepane
CID 64859030
1-[(3-chloro-4-methoxyphenyl)methyl]-3,3-dimethylpiperazine
CID 82305327

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine?
The IUPAC name of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine (CID 65419171) is 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine.
What is the SMILES notation for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine?
The canonical SMILES for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine is COc1ccc(CN2CCNC(C)C2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine?
The InChIKey is JFZNHJOUZVJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-10-8-16(6-5-15-10)9-11-3-4-13(17-2)12(14)7-11/h3-4,7,10,15H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine?
1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine has a molecular weight of 254.76 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methoxyphenyl)methyl]-3-methylpiperazine is sourced from PubChem (CID 65419171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).