2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol

C14H19N3O3 — CID 135598107

IUPAC2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
SMILESCCN1CCC(/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+
InChIKeyZXRSBVBOZHZPAB-XNTDXEJSSA-N
MW277.32 g/mol
LogP2.20
Rot. Bonds4

About 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol

2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol (PubChem CID 135598107) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
PubChem CID135598107
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol
SMILESCCN1CCC(/N=C/c2cc([N+](=O)[O-])ccc2O)CC1
InChIInChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+
InChIKeyZXRSBVBOZHZPAB-XNTDXEJSSA-N
XLogP2.20
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-nitrophenol
CID 135595401
2-[[(1S,2S)-2-methylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135595655
2-[(1-ethoxycarbonylpiperidin-4-yl)iminomethyl]-4-nitrophenolate
CID 7611658
2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]iminomethyl]-4-nitrophenol
CID 135848248
4-nitro-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyliminomethyl]phenol
CID 135829043
2,4-dibromo-6-[(1-ethylpiperidin-4-yl)iminomethyl]phenol
CID 135598114
1-[(1-ethylpiperidin-4-yl)iminomethyl]naphthalen-2-ol
CID 135598116
2-(heptyliminomethyl)-4-nitrophenol
CID 4512182
4-nitro-2-(octadecyliminomethyl)phenol
CID 4097275
2-[(Z)-morpholin-4-yliminomethyl]-4-nitrophenol
CID 135726926
2-[(4-ethoxyphenyl)iminomethyl]-4-nitrophenol
CID 710256
(1R,2S,6S,7S)-4-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135881389

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The IUPAC name of 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol (CID 135598107) is 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol.
What is the SMILES notation for 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The canonical SMILES for 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol is CCN1CCC(/N=C/c2cc([N+](=O)[O-])ccc2O)CC1.
What is the InChIKey of 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
The InChIKey is ZXRSBVBOZHZPAB-XNTDXEJSSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-16-7-5-12(6-8-16)15-10-11-9-13(17(19)20)3-4-14(11)18/h3-4,9-10,12,18H,2,5-8H2,1H3/b15-10+.
What are the key properties of 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol?
2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol has a molecular weight of 277.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpiperidin-4-yl)iminomethyl]-4-nitrophenol is sourced from PubChem (CID 135598107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).