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

C19H22N2O3 — CID 60506340

IUPAC4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
SMILESCc1c(CN2CCC(c3ccc(O)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O3/c1-14-17(3-2-4-19(14)21(23)24)13-20-11-9-16(10-12-20)15-5-7-18(22)8-6-15/h2-8,16,22H,9-13H2,1H3
InChIKeyRFKRXEYHGFBMGW-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.99
Rot. Bonds4

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

4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol (PubChem CID 60506340) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol.

Molecular Properties

Compound Name4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
PubChem CID60506340
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
SMILESCc1c(CN2CCC(c3ccc(O)cc3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C19H22N2O3/c1-14-17(3-2-4-19(14)21(23)24)13-20-11-9-16(10-12-20)15-5-7-18(22)8-6-15/h2-8,16,22H,9-13H2,1H3
InChIKeyRFKRXEYHGFBMGW-UHFFFAOYSA-N
XLogP3.99
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
1-[(2-methyl-3-nitrophenyl)methyl]-N-pyridin-2-ylpiperidine-4-carboxamide
CID 47069581
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78946105
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834
N-[(2-methyl-3-nitrophenyl)methyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 103114597
1-[(2-methyl-3-nitrophenyl)methyl]azepane-2-carboxylic acid
CID 64563174
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol?
The IUPAC name of 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol (CID 60506340) is 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol.
What is the SMILES notation for 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol?
The canonical SMILES for 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol is Cc1c(CN2CCC(c3ccc(O)cc3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol?
The InChIKey is RFKRXEYHGFBMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-14-17(3-2-4-19(14)21(23)24)13-20-11-9-16(10-12-20)15-5-7-18(22)8-6-15/h2-8,16,22H,9-13H2,1H3.
What are the key properties of 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol?
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol has a molecular weight of 326.40 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol is sourced from PubChem (CID 60506340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).