1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine

C15H22ClN3O2 — CID 62775688

IUPAC1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-12(2)11-17-5-7-18(8-6-17)14-4-3-13(10-16)9-15(14)19(20)21/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyWIFMTTQDZSHYJW-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.11
Rot. Bonds5

About 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine

1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine (PubChem CID 62775688) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
PubChem CID62775688
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine
SMILESCC(C)CN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-12(2)11-17-5-7-18(8-6-17)14-4-3-13(10-16)9-15(14)19(20)21/h3-4,9,12H,5-8,10-11H2,1-2H3
InChIKeyWIFMTTQDZSHYJW-UHFFFAOYSA-N
XLogP3.11
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(chloromethyl)-2-nitrophenyl]-4-methylpiperazine
CID 28964294
1-[2-chloro-4-(chloromethyl)phenyl]-4-(2-methylpropyl)piperazine
CID 81151197
1-[4-(chloromethyl)-2-methylphenyl]-4-(2-methylpropyl)piperazine
CID 62775865
1-[4-(chloromethyl)-2-nitrophenyl]-4,4-dimethylpiperidine
CID 55154976
1-[4-(chloromethyl)-2-nitrophenyl]-3-propan-2-ylpyrrolidine
CID 113418081
1-[4-(chloromethyl)-2-nitrophenyl]-4-methoxypiperidine
CID 43373094
8-[4-(chloromethyl)-2-nitrophenyl]-8-azaspiro[4.5]decane
CID 63566586
(2R)-1-[4-(2,4-dinitrophenyl)piperazin-1-yl]propan-2-ol
CID 133486152
1-(2,6-dinitrophenyl)-4-(2-methylpropyl)piperazine
CID 174454326
1-[4-(chloromethyl)-2-nitrophenyl]-3-methylpiperidine
CID 43122182
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402
5-[4-(2-methylpropyl)piperazin-1-yl]-2-nitroaniline
CID 106751657

Frequently Asked Questions

What is the IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine?
The IUPAC name of 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine (CID 62775688) is 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine?
The canonical SMILES for 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine is CC(C)CN1CCN(c2ccc(CCl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine?
The InChIKey is WIFMTTQDZSHYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-12(2)11-17-5-7-18(8-6-17)14-4-3-13(10-16)9-15(14)19(20)21/h3-4,9,12H,5-8,10-11H2,1-2H3.
What are the key properties of 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine?
1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine has a molecular weight of 311.81 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(chloromethyl)-2-nitrophenyl]-4-(2-methylpropyl)piperazine is sourced from PubChem (CID 62775688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).