[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol

C14H21N3O3 — CID 28963539

IUPAC[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
SMILESCN1CCC(N(C)c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)13-4-3-11(10-18)9-14(13)17(19)20/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeySLUZDWLBVOKZIE-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.62
Rot. Bonds4

About [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol

[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol (PubChem CID 28963539) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
PubChem CID28963539
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
SMILESCN1CCC(N(C)c2ccc(CO)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)13-4-3-11(10-18)9-14(13)17(19)20/h3-4,9,12,18H,5-8,10H2,1-2H3
InChIKeySLUZDWLBVOKZIE-UHFFFAOYSA-N
XLogP1.62
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', '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

[4-[methyl-(3-methylcyclohexyl)amino]-3-nitrophenyl]methanol
CID 61446253
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
4-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 5080305
[4-[cyclopropyl(cyclopropylmethyl)amino]-3-nitrophenyl]methanol
CID 64520389
(3R)-N,1-dimethyl-N-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90752195
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[4-(4-bromo-N-methyl-2-nitroanilino)cyclohexyl]methanol
CID 75362784
1-[4-[(1-ethylpiperidin-4-yl)-methylamino]-3-nitrophenyl]ethanone
CID 133274063
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
4-bromo-N-cyclobutyl-N-methyl-2-nitroaniline
CID 115658423

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol (CID 28963539) is [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol is CN1CCC(N(C)c2ccc(CO)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol?
The InChIKey is SLUZDWLBVOKZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-15-7-5-12(6-8-15)16(2)13-4-3-11(10-18)9-14(13)17(19)20/h3-4,9,12,18H,5-8,10H2,1-2H3.
What are the key properties of [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol?
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 28963539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).