[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol

C15H22BrN3O4 — CID 168838585

IUPAC[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
SMILESCOc1cc(N2CCN(C(C)C)C(CO)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O4/c1-10(2)18-5-4-17(8-11(18)9-20)13-7-15(23-3)14(19(21)22)6-12(13)16/h6-7,10-11,20H,4-5,8-9H2,1-3H3
InChIKeyXFXNAMWOHYUYBF-UHFFFAOYSA-N
MW388.26 g/mol
LogP2.26
Rot. Bonds5

About [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol

[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol (PubChem CID 168838585) has the molecular formula C15H22BrN3O4 and a molecular weight of 388.26 g/mol. Its IUPAC name is [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol.

Molecular Properties

Compound Name[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
PubChem CID168838585
Molecular FormulaC15H22BrN3O4
Molecular Weight388.26 g/mol
Exact Mass387.08
IUPAC Name[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol
SMILESCOc1cc(N2CCN(C(C)C)C(CO)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H22BrN3O4/c1-10(2)18-5-4-17(8-11(18)9-20)13-7-15(23-3)14(19(21)22)6-12(13)16/h6-7,10-11,20H,4-5,8-9H2,1-3H3
InChIKeyXFXNAMWOHYUYBF-UHFFFAOYSA-N
XLogP2.26
TPSA79.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.26
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-(2-bromo-5-methoxy-4-nitrophenyl)pyrrolidine
CID 169490477
1-(2-bromo-5-methoxy-4-nitrophenyl)-3-methylpiperidine
CID 169490487
(3aS,6aR)-5-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167322894
7-(2-bromo-5-methoxy-4-nitrophenyl)-2-methyl-2,7-diazaspiro[3.5]nonane
CID 154588578
1-[2-(hydroxymethyl)-4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
CID 68592928
[1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-yl]methanamine
CID 107260440
(2S)-1-(2-ethoxyethyl)-2-ethyl-4-(2-fluoro-5-methoxy-4-nitrophenyl)piperazine
CID 97097716
4-(4-bromo-5-methoxy-2-nitrophenyl)piperazine-1-carbaldehyde
CID 155146931
1-(2-fluoro-5-methoxy-4-nitrophenyl)-N-methylpyrrolidin-3-amine
CID 107260518
(3R)-1-(2-fluoro-5-methoxy-4-nitrophenyl)piperidin-3-amine
CID 107260557
4-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133474527
1-(2-chloro-5-methoxy-4-nitrophenyl)piperidin-4-ol
CID 130270921

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol?
The IUPAC name of [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol (CID 168838585) is [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol.
What is the SMILES notation for [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol?
The canonical SMILES for [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol is COc1cc(N2CCN(C(C)C)C(CO)C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol?
The InChIKey is XFXNAMWOHYUYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O4/c1-10(2)18-5-4-17(8-11(18)9-20)13-7-15(23-3)14(19(21)22)6-12(13)16/h6-7,10-11,20H,4-5,8-9H2,1-3H3.
What are the key properties of [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol?
[4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol has a molecular weight of 388.26 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-5-methoxy-4-nitrophenyl)-1-propan-2-ylpiperazin-2-yl]methanol is sourced from PubChem (CID 168838585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).