1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine

C14H21ClN2O — CID 23363898

IUPAC1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(CCCl)CC2)c1
InChIInChI=1S/C14H21ClN2O/c1-18-14-4-2-3-13(11-14)12-17-9-7-16(6-5-15)8-10-17/h2-4,11H,5-10,12H2,1H3
InChIKeyNWIKWOINZOYNCB-UHFFFAOYSA-N
MW268.79 g/mol
LogP2.05
Rot. Bonds5

About 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine

1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine (PubChem CID 23363898) has the molecular formula C14H21ClN2O and a molecular weight of 268.79 g/mol. Its IUPAC name is 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
PubChem CID23363898
Molecular FormulaC14H21ClN2O
Molecular Weight268.79 g/mol
Exact Mass268.13
IUPAC Name1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine
SMILESCOc1cccc(CN2CCN(CCCl)CC2)c1
InChIInChI=1S/C14H21ClN2O/c1-18-14-4-2-3-13(11-14)12-17-9-7-16(6-5-15)8-10-17/h2-4,11H,5-10,12H2,1H3
InChIKeyNWIKWOINZOYNCB-UHFFFAOYSA-N
XLogP2.05
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.79
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
ethane;1-ethyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 166149452
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 22195001
1-(3-methoxyphenyl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 22199424
1-[(4-ethoxyphenyl)methyl]-4-[(3-methoxyphenyl)methyl]piperazine
CID 2168286
3-[4-[(3-methoxyphenyl)methyl]-1,4-diazepan-1-yl]propan-1-amine
CID 43251514
1-(2-chloroethyl)-4-(3-methoxyphenyl)piperazine;dihydrochloride
CID 11427409
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
4-[(3-methoxyphenyl)methyl]thiomorpholine
CID 763908
1-[(3-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 737879
1-(1-benzylpiperidin-4-yl)-4-[(3-methoxyphenyl)methyl]piperazine
CID 1148292
1-cycloheptyl-4-[(3-methoxyphenyl)methyl]piperazine
CID 877620

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine?
The IUPAC name of 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine (CID 23363898) is 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine is COc1cccc(CN2CCN(CCCl)CC2)c1.
What is the InChIKey of 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine?
The InChIKey is NWIKWOINZOYNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O/c1-18-14-4-2-3-13(11-14)12-17-9-7-16(6-5-15)8-10-17/h2-4,11H,5-10,12H2,1H3.
What are the key properties of 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine?
1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine has a molecular weight of 268.79 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-4-[(3-methoxyphenyl)methyl]piperazine is sourced from PubChem (CID 23363898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).