2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol

C14H19Cl2N3O3 — CID 133484653

IUPAC2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyDJGMBKBOHUMZNC-UHFFFAOYSA-N
MW348.23 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol

2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol (PubChem CID 133484653) has the molecular formula C14H19Cl2N3O3 and a molecular weight of 348.23 g/mol. Its IUPAC name is 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
PubChem CID133484653
Molecular FormulaC14H19Cl2N3O3
Molecular Weight348.23 g/mol
Exact Mass347.08
IUPAC Name2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol
SMILESCCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3
InChIKeyDJGMBKBOHUMZNC-UHFFFAOYSA-N
XLogP2.79
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
[4-(2,6-dichloro-4-nitrophenyl)morpholin-2-yl]methanol
CID 104917843
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]-(furan-3-yl)methanone
CID 133443241
N-[[1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-N-ethylethanamine
CID 133484696
3-chloro-2-(4-methylpiperidin-1-yl)-5-nitrobenzoic acid
CID 107189705
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
tert-butyl 2-[1-(2,6-dichloro-4-nitrophenyl)-4-hydroxypiperidin-4-yl]acetate
CID 156798394
2,3-dichloro-N-[(2R)-1-hydroxybutan-2-yl]-5-nitrobenzamide
CID 107191756
[4-[(2S)-1-hydroxybutan-2-yl]piperazin-1-yl]-(3-nitro-4-propan-2-ylphenyl)methanone
CID 99830178
N-butan-2-yl-2-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]acetamide
CID 46571527

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The IUPAC name of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol (CID 133484653) is 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol is CCC(CO)N1CCN(c2c(Cl)cc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
The InChIKey is DJGMBKBOHUMZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N3O3/c1-2-10(9-20)17-3-5-18(6-4-17)14-12(15)7-11(19(21)22)8-13(14)16/h7-8,10,20H,2-6,9H2,1H3.
What are the key properties of 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol?
2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol has a molecular weight of 348.23 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,6-dichloro-4-nitrophenyl)piperazin-1-yl]butan-1-ol is sourced from PubChem (CID 133484653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).