1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine

C14H20Cl2N2 — CID 114846416

IUPAC1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2cc(Cl)ccc2CCl)CC1
InChIInChI=1S/C14H20Cl2N2/c1-11(2)17-5-7-18(8-6-17)14-9-13(16)4-3-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyITXIHAREWVXZKR-UHFFFAOYSA-N
MW287.23 g/mol
LogP3.61
Rot. Bonds3

About 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine

1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine (PubChem CID 114846416) has the molecular formula C14H20Cl2N2 and a molecular weight of 287.23 g/mol. Its IUPAC name is 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
PubChem CID114846416
Molecular FormulaC14H20Cl2N2
Molecular Weight287.23 g/mol
Exact Mass286.10
IUPAC Name1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(c2cc(Cl)ccc2CCl)CC1
InChIInChI=1S/C14H20Cl2N2/c1-11(2)17-5-7-18(8-6-17)14-9-13(16)4-3-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyITXIHAREWVXZKR-UHFFFAOYSA-N
XLogP3.61
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.23
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-chloro-2-(chloromethyl)phenyl]-4-phenylpiperazine
CID 114846295
4-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzoic acid
CID 63082675
2-[5-chloro-2-(chloromethyl)phenyl]-1,3-dihydroisoindole
CID 114846605
4-[5-chloro-2-(chloromethyl)phenyl]-2,6-dimethylmorpholine
CID 114846280
1-[5-chloro-2-(chloromethyl)phenyl]-3,3-diethylpyrrolidine
CID 114846776
4-[5-chloro-2-(chloromethyl)phenyl]-2-ethylmorpholine
CID 114846398
5-chloro-2-(4-propan-2-ylpiperazin-1-yl)benzenecarboximidamide
CID 62492919
1-[5-chloro-2-(chloromethyl)phenyl]-N,N-dimethylpiperidin-3-amine
CID 114846746
1-[4-[5-chloro-2-(hydroxymethyl)phenyl]piperazin-1-yl]ethanone
CID 114845158
N-[[4-chloro-2-(4-cyclopropylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 114849158
1-[5-chloro-2-(chloromethyl)phenyl]-3-pyrrolidin-1-ylpyrrolidine
CID 114846658
(2S)-2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propanamide
CID 8591101

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine?
The IUPAC name of 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine (CID 114846416) is 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine.
What is the SMILES notation for 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine?
The canonical SMILES for 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine is CC(C)N1CCN(c2cc(Cl)ccc2CCl)CC1.
What is the InChIKey of 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine?
The InChIKey is ITXIHAREWVXZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2/c1-11(2)17-5-7-18(8-6-17)14-9-13(16)4-3-12(14)10-15/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine?
1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine has a molecular weight of 287.23 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(chloromethyl)phenyl]-4-propan-2-ylpiperazine is sourced from PubChem (CID 114846416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).