[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol

C14H21N3O3 — CID 170868844

IUPAC[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
SMILESNCCc1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1
InChIInChI=1S/C14H21N3O3/c15-6-3-12-9-13(17(19)20)1-2-14(12)16-7-4-11(10-18)5-8-16/h1-2,9,11,18H,3-8,10,15H2
InChIKeyUCQDZRCJEFTMFB-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.30
Rot. Bonds5

About [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol

[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol (PubChem CID 170868844) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
PubChem CID170868844
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol
SMILESNCCc1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1
InChIInChI=1S/C14H21N3O3/c15-6-3-12-9-13(17(19)20)1-2-14(12)16-7-4-11(10-18)5-8-16/h1-2,9,11,18H,3-8,10,15H2
InChIKeyUCQDZRCJEFTMFB-UHFFFAOYSA-N
XLogP1.30
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
N'-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrobenzenecarboximidamide
CID 76934968
[2-(4-methylpiperidin-1-yl)-5-nitrophenyl]methanol
CID 28963351
[1-[(2-amino-5-nitrophenyl)methyl]piperidin-4-yl]methanol
CID 62176642
[2-[4-(dimethylamino)piperidin-1-yl]-5-nitrophenyl]methanol
CID 43586230
[1-(2-amino-5-nitrophenyl)sulfonylpiperidin-4-yl]methanol
CID 62163311
2-[1-[2-(hydroxymethyl)-4-nitrophenyl]piperidin-4-yl]oxyethanol
CID 82016720
[1-(4-methylsulfonyl-2-nitrophenyl)piperidin-4-yl]methanol
CID 60504621
2-[1-(2-amino-4-nitrophenyl)piperidin-4-yl]acetamide
CID 62506641
[1-(2-methylsulfonyl-5-nitrophenyl)piperidin-4-yl]methanamine;dihydrochloride
CID 166174872
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
3-[1-(2-fluoro-4-nitrophenyl)piperidin-4-yl]propane-1,1-diol
CID 164897625

Frequently Asked Questions

What is the IUPAC name of [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol (CID 170868844) is [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol is NCCc1cc([N+](=O)[O-])ccc1N1CCC(CO)CC1.
What is the InChIKey of [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol?
The InChIKey is UCQDZRCJEFTMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c15-6-3-12-9-13(17(19)20)1-2-14(12)16-7-4-11(10-18)5-8-16/h1-2,9,11,18H,3-8,10,15H2.
What are the key properties of [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol?
[1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol has a molecular weight of 279.34 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(2-aminoethyl)-4-nitrophenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 170868844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).