[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol

C12H16BrN3O3 — CID 133313056

IUPAC[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O3/c13-9-1-2-10(11(7-9)16(18)19)15-5-3-12(14,8-17)4-6-15/h1-2,7,17H,3-6,8,14H2
InChIKeyUAOXSPRVAIDCRD-UHFFFAOYSA-N
MW330.18 g/mol
LogP1.65
Rot. Bonds3

About [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol

[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol (PubChem CID 133313056) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
PubChem CID133313056
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol
SMILESNC1(CO)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C12H16BrN3O3/c13-9-1-2-10(11(7-9)16(18)19)15-5-3-12(14,8-17)4-6-15/h1-2,7,17H,3-6,8,14H2
InChIKeyUAOXSPRVAIDCRD-UHFFFAOYSA-N
XLogP1.65
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-amino-1-(2,4-dinitrophenyl)piperidin-4-yl]methanol
CID 133313060
3-(4-bromo-2-nitrophenyl)-3-azaspiro[5.5]undecane
CID 63463351
1-(4-bromo-2-nitrophenyl)-3,3-difluoropyrrolidine
CID 86810728
1-(4-bromo-2-nitrophenyl)piperidin-4-one
CID 24709544
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 178082221
4-[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]benzamide
CID 133307548
1-(4-bromo-2-nitrophenyl)azetidin-3-amine
CID 65250097
[4-(4-bromo-2-nitrophenyl)piperazin-1-yl]-cyclopropylmethanone
CID 156648822
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]urea
CID 133344994
[4-amino-1-(4-bromophenyl)piperidin-4-yl]methanol
CID 115052226
1-[4-(hydroxymethyl)-2-nitrophenyl]-4-methylpiperidin-4-ol
CID 80702841

Frequently Asked Questions

What is the IUPAC name of [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol?
The IUPAC name of [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol (CID 133313056) is [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol.
What is the SMILES notation for [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol?
The canonical SMILES for [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol is NC1(CO)CCN(c2ccc(Br)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol?
The InChIKey is UAOXSPRVAIDCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c13-9-1-2-10(11(7-9)16(18)19)15-5-3-12(14,8-17)4-6-15/h1-2,7,17H,3-6,8,14H2.
What are the key properties of [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol?
[4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol has a molecular weight of 330.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-1-(4-bromo-2-nitrophenyl)piperidin-4-yl]methanol is sourced from PubChem (CID 133313056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).