4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine

C13H18ClN3O2 — CID 63610531

IUPAC4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
SMILESCC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1C
InChIInChI=1S/C13H18ClN3O2/c1-10-8-16(6-5-15(10)2)9-11-3-4-12(14)13(7-11)17(18)19/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyZUVUWJBKHMSVKM-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.38
Rot. Bonds3

About 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine

4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine (PubChem CID 63610531) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
PubChem CID63610531
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine
SMILESCC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1C
InChIInChI=1S/C13H18ClN3O2/c1-10-8-16(6-5-15(10)2)9-11-3-4-12(14)13(7-11)17(18)19/h3-4,7,10H,5-6,8-9H2,1-2H3
InChIKeyZUVUWJBKHMSVKM-UHFFFAOYSA-N
XLogP2.38
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[(3,4-dimethylpiperazin-1-yl)methyl]-2-nitrophenyl]hydrazine
CID 63634928
1-[(4-chloro-3-nitrophenyl)methyl]-3-methylpiperazine
CID 113335445
4-[(4-chloro-3-nitrophenyl)methyl]-2-methylmorpholine
CID 43350266
2-[(4-chloro-3-nitrophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43620358
1-[(4-chloro-3-nitrophenyl)methyl]-3-(methoxymethyl)pyrrolidine
CID 64569921
1-[(4-chloro-3-nitrophenyl)methyl]-2,6-dimethylpiperidine
CID 43169156
1-[(4-chloro-3-nitrophenyl)methyl]pyrrolidine-3-carboxamide
CID 103795236
1-[(4-chloro-3-nitrophenyl)methyl]-4-ethyl-4-methylpiperidine
CID 63480223
4-[(3,4-dimethylpiperazin-1-yl)methyl]phenol
CID 82973086
4-[[(3S)-3,4-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 98533465
1-[(3-chloro-4-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120840154
N-[(4-chloro-3-nitrophenyl)methyl]-1-(1,4-dimethylpiperazin-2-yl)methanamine
CID 78954976

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine?
The IUPAC name of 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine (CID 63610531) is 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine.
What is the SMILES notation for 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine?
The canonical SMILES for 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine is CC1CN(Cc2ccc(Cl)c([N+](=O)[O-])c2)CCN1C.
What is the InChIKey of 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine?
The InChIKey is ZUVUWJBKHMSVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-10-8-16(6-5-15(10)2)9-11-3-4-12(14)13(7-11)17(18)19/h3-4,7,10H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine?
4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine has a molecular weight of 283.76 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-3-nitrophenyl)methyl]-1,2-dimethylpiperazine is sourced from PubChem (CID 63610531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).