1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol

C20H25N3O4 — CID 133438068

IUPAC1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C20H25N3O4/c24-14-15-5-6-20(23(26)27)19(11-15)21-12-16-3-1-2-4-17(16)13-22-9-7-18(25)8-10-22/h1-6,11,18,21,24-25H,7-10,12-14H2
InChIKeyGEMVKGVORYIYJR-UHFFFAOYSA-N
MW371.44 g/mol
LogP2.66
Rot. Bonds7

About 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol

1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol (PubChem CID 133438068) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol.

Molecular Properties

Compound Name1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
PubChem CID133438068
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Name1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol
SMILESO=[N+]([O-])c1ccc(CO)cc1NCc1ccccc1CN1CCC(O)CC1
InChIInChI=1S/C20H25N3O4/c24-14-15-5-6-20(23(26)27)19(11-15)21-12-16-3-1-2-4-17(16)13-22-9-7-18(25)8-10-22/h1-6,11,18,21,24-25H,7-10,12-14H2
InChIKeyGEMVKGVORYIYJR-UHFFFAOYSA-N
XLogP2.66
TPSA98.87 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
1-[(4-hydrazinyl-3-nitrophenyl)methyl]piperidin-4-ol
CID 62244985
(3R)-1-[(2-nitrophenyl)methyl]pyrrolidin-3-ol
CID 56790457
3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]cyclohexan-1-ol
CID 133437965
[4-nitro-3-(oxan-4-ylmethylamino)phenyl]methanol
CID 134248317
1-[[2-[(2,4,5-trimethylphenyl)methylamino]phenyl]methyl]piperidin-4-ol
CID 111432948
1-[[2-[[4-fluoro-2-(trifluoromethylsulfonyl)anilino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326397
[3-[(3-methyl-1-benzofuran-2-yl)methylamino]-4-nitrophenyl]methanol
CID 133437812
[3-[(1-benzyl-4-methylpyrrolidin-3-yl)amino]-4-nitrophenyl]methanol
CID 133473258
2-(4-hydroxypiperidin-1-yl)-N-(2-nitrophenyl)acetamide
CID 31480734
N-(cyclopropylmethyl)-2-[5-(hydroxymethyl)-2-nitroanilino]acetamide
CID 133441776

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol?
The IUPAC name of 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol (CID 133438068) is 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol.
What is the SMILES notation for 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol?
The canonical SMILES for 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol is O=[N+]([O-])c1ccc(CO)cc1NCc1ccccc1CN1CCC(O)CC1.
What is the InChIKey of 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol?
The InChIKey is GEMVKGVORYIYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4/c24-14-15-5-6-20(23(26)27)19(11-15)21-12-16-3-1-2-4-17(16)13-22-9-7-18(25)8-10-22/h1-6,11,18,21,24-25H,7-10,12-14H2.
What are the key properties of 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol?
1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol has a molecular weight of 371.44 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[5-(hydroxymethyl)-2-nitroanilino]methyl]phenyl]methyl]piperidin-4-ol is sourced from PubChem (CID 133438068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).