[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol

C14H21N3O3 — CID 62208427

IUPAC[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
SMILESCNc1ccc(CN2CCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-2-4-12(16)10-18/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3
InChIKeyFKSWPXSBCWNVOI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.98
Rot. Bonds5

About [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol

[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol (PubChem CID 62208427) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
PubChem CID62208427
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
SMILESCNc1ccc(CN2CCCCC2CO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-2-4-12(16)10-18/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3
InChIKeyFKSWPXSBCWNVOI-UHFFFAOYSA-N
XLogP1.98
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.98
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

2-[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]ethanol
CID 62184446
[1-[[4-(ethylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208428
[1-[(4-chloro-3-nitrophenyl)methyl]piperidin-2-yl]methanol
CID 61406447
[1-[(4-chloro-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634418
2-[1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-2-yl]ethanol
CID 62246313
[1-[(4-methoxy-3-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116637425
[1-[(3-fluoro-4-nitrophenyl)methyl]azepan-2-yl]methanol
CID 116634428
[1-[(4-amino-3-nitrophenyl)methyl]pyrrolidin-2-yl]methanol
CID 62207713
[2-nitro-4-[(2-propylpiperidin-1-yl)methyl]phenyl]hydrazine
CID 83045221
4-[(2-ethylpyrrolidin-1-yl)methyl]-2-nitro-N-propylaniline
CID 62177327
[1-[[2-(ethylamino)-5-nitrophenyl]methyl]piperidin-2-yl]methanol
CID 62208607
1-[[4-(methylamino)-3-nitrophenyl]methyl]pyrrolidine-3-carboxamide
CID 103881493

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol?
The IUPAC name of [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol (CID 62208427) is [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol is CNc1ccc(CN2CCCCC2CO)cc1[N+](=O)[O-].
What is the InChIKey of [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol?
The InChIKey is FKSWPXSBCWNVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-13-6-5-11(8-14(13)17(19)20)9-16-7-3-2-4-12(16)10-18/h5-6,8,12,15,18H,2-4,7,9-10H2,1H3.
What are the key properties of [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol?
[1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(methylamino)-3-nitrophenyl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 62208427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).