(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol

C19H21ClN2O4 — CID 133437706

IUPAC(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O4/c20-16-4-2-14(3-5-16)19(24)15-7-9-21(10-8-15)18-11-13(12-23)1-6-17(18)22(25)26/h1-6,11,15,19,23-24H,7-10,12H2
InChIKeyDNPCJYPBHKPDFS-UHFFFAOYSA-N
MW376.84 g/mol
LogP3.69
Rot. Bonds5

About (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol

(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol (PubChem CID 133437706) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
PubChem CID133437706
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H21ClN2O4/c20-16-4-2-14(3-5-16)19(24)15-7-9-21(10-8-15)18-11-13(12-23)1-6-17(18)22(25)26/h1-6,11,15,19,23-24H,7-10,12H2
InChIKeyDNPCJYPBHKPDFS-UHFFFAOYSA-N
XLogP3.69
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.69
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

2,2,2-trifluoro-1-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]ethanol
CID 133438430
[1-(5-bromo-2-nitrophenyl)piperidin-4-yl]-(4-fluorophenyl)methanol
CID 133388670
[3-(4-ethenylpiperidin-1-yl)-4-nitrophenyl]methanol
CID 133437724
(4-chlorophenyl)-[1-[3-(difluoromethoxy)-4-nitrophenyl]piperidin-4-yl]methanol
CID 133321404
[3-[4-(N-methylanilino)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437687
[3-[4-(2-chlorophenoxy)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133438594
(4-chlorophenyl)-[1-(4-methyl-5-nitro-2-pyridinyl)piperidin-4-yl]methanol
CID 133339156
[3-[4-(4-cyclopropyl-1,2,4-triazol-3-yl)piperidin-1-yl]-4-nitrophenyl]methanol
CID 133437842
[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
(4-chlorophenyl)-[1-(3-ethyl-1-methyl-4-nitropyrazol-5-yl)piperidin-4-yl]methanol
CID 133441485
1-(5-chloro-2-nitrophenyl)piperidine-4-carboxamide
CID 3890485

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol (CID 133437706) is (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol is O=[N+]([O-])c1ccc(CO)cc1N1CCC(C(O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol?
The InChIKey is DNPCJYPBHKPDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c20-16-4-2-14(3-5-16)19(24)15-7-9-21(10-8-15)18-11-13(12-23)1-6-17(18)22(25)26/h1-6,11,15,19,23-24H,7-10,12H2.
What are the key properties of (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol?
(4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol has a molecular weight of 376.84 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[1-[5-(hydroxymethyl)-2-nitrophenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 133437706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).