[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol

C19H23N3O3 — CID 133437687

IUPAC[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESCN(c1ccccc1)C1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O3/c1-20(16-5-3-2-4-6-16)17-9-11-21(12-10-17)19-13-15(14-23)7-8-18(19)22(24)25/h2-8,13,17,23H,9-12,14H2,1H3
InChIKeyXMQJEMMFVRHBDV-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.19
Rot. Bonds5

About [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol

[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol (PubChem CID 133437687) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
PubChem CID133437687
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
SMILESCN(c1ccccc1)C1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H23N3O3/c1-20(16-5-3-2-4-6-16)17-9-11-21(12-10-17)19-13-15(14-23)7-8-18(19)22(24)25/h2-8,13,17,23H,9-12,14H2,1H3
InChIKeyXMQJEMMFVRHBDV-UHFFFAOYSA-N
XLogP3.19
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.19
H-Bond Donors ≤ 51
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

[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
[3-[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133438012
[4-nitro-3-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]phenyl]methanol
CID 133438802
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
CID 133437706
[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-nitrophenyl]methanol
CID 28963539
[4-nitro-3-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]phenyl]methanol
CID 133437985
[4-[5-(hydroxymethyl)-2-nitrophenyl]piperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 75517498
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
methyl (3S)-1-[5-(hydroxymethyl)-2-nitrophenyl]piperidine-3-carboxylate
CID 133438070

Frequently Asked Questions

What is the IUPAC name of [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol?
The IUPAC name of [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol (CID 133437687) is [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol is CN(c1ccccc1)C1CCN(c2cc(CO)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol?
The InChIKey is XMQJEMMFVRHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-20(16-5-3-2-4-6-16)17-9-11-21(12-10-17)19-13-15(14-23)7-8-18(19)22(24)25/h2-8,13,17,23H,9-12,14H2,1H3.
What are the key properties of [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol?
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol has a molecular weight of 341.41 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).