1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C14H19ClN2O — CID 175453209

IUPAC1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H19ClN2O/c1-12(18)17-8-6-16(7-9-17)11-14-4-2-13(10-15)3-5-14/h2-5H,6-11H2,1H3
InChIKeyDYMUPGCMNXQWSL-UHFFFAOYSA-N
MW266.77 g/mol
LogP2.09
Rot. Bonds3

About 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 175453209) has the molecular formula C14H19ClN2O and a molecular weight of 266.77 g/mol. Its IUPAC name is 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID175453209
Molecular FormulaC14H19ClN2O
Molecular Weight266.77 g/mol
Exact Mass266.12
IUPAC Name1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(Cc2ccc(CCl)cc2)CC1
InChIInChI=1S/C14H19ClN2O/c1-12(18)17-8-6-16(7-9-17)11-14-4-2-13(10-15)3-5-14/h2-5H,6-11H2,1H3
InChIKeyDYMUPGCMNXQWSL-UHFFFAOYSA-N
XLogP2.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.77
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
1-[4-[[4-(aminomethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 55004248
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[4-[(4-propan-2-yloxyphenyl)methyl]piperazin-1-yl]ethanone;sulfane
CID 170978699
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325548
1-[4-[(6-hydroxynaphthalen-2-yl)methyl]piperazin-1-yl]ethanone
CID 123847474
1-[[4-(chloromethyl)phenyl]methyl]azetidine
CID 134561394
1-tert-butyl-4-[[4-(chloromethyl)phenyl]methyl]piperazine
CID 67328022
1-[4-[(3-amino-4-chlorophenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 175453209) is 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2ccc(CCl)cc2)CC1.
What is the InChIKey of 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is DYMUPGCMNXQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O/c1-12(18)17-8-6-16(7-9-17)11-14-4-2-13(10-15)3-5-14/h2-5H,6-11H2,1H3.
What are the key properties of 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 266.77 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(chloromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175453209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).