3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol

C14H17N3O3 — CID 43792219

IUPAC3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
SMILESC#CCN1CCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O3/c1-2-7-16-8-5-11(6-9-16)15-13-4-3-12(18)10-14(13)17(19)20/h1,3-4,10-11,15,18H,5-9H2
InChIKeyDMDOYVUHYXPZMU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.81
Rot. Bonds4

About 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol

3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol (PubChem CID 43792219) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol.

Molecular Properties

Compound Name3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
PubChem CID43792219
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol
SMILESC#CCN1CCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H17N3O3/c1-2-7-16-8-5-11(6-9-16)15-13-4-3-12(18)10-14(13)17(19)20/h1,3-4,10-11,15,18H,5-9H2
InChIKeyDMDOYVUHYXPZMU-UHFFFAOYSA-N
XLogP1.81
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785748
2-[4-(4-methoxy-2-nitroanilino)piperidin-1-yl]acetonitrile
CID 63625912
N-(4-chloro-2-fluorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43785106
1-ethyl-N-(4-iodo-2-nitrophenyl)piperidin-4-amine
CID 60970857
4-[(4,4-dimethylcycloheptyl)amino]-3-nitrophenol
CID 65083241
4-[(1-benzylpiperidin-4-yl)amino]-3-nitrobenzonitrile
CID 16558687
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(4-bromo-2-chlorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43774950
N-(2-bromo-4-fluorophenyl)-1-prop-2-ynylpiperidin-4-amine
CID 43772540
3-nitro-4-[(1-propylpiperidin-4-yl)amino]benzaldehyde
CID 78911630
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
3-nitro-4-[[2-(trifluoromethyl)cyclohexyl]amino]phenol
CID 64758276

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol?
The IUPAC name of 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol (CID 43792219) is 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol.
What is the SMILES notation for 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol?
The canonical SMILES for 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol is C#CCN1CCC(Nc2ccc(O)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol?
The InChIKey is DMDOYVUHYXPZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-7-16-8-5-11(6-9-16)15-13-4-3-12(18)10-14(13)17(19)20/h1,3-4,10-11,15,18H,5-9H2.
What are the key properties of 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol?
3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol has a molecular weight of 275.31 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[(1-prop-2-ynylpiperidin-4-yl)amino]phenol is sourced from PubChem (CID 43792219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).