N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine

C17H24FN3O4 — CID 133340517

IUPACN-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CCN(CC3CCOC3)CC2)c1
InChIInChI=1S/C17H24FN3O4/c1-24-14-8-15(18)17(21(22)23)16(9-14)19-13-2-5-20(6-3-13)10-12-4-7-25-11-12/h8-9,12-13,19H,2-7,10-11H2,1H3
InChIKeyWWONEJQCSRIDKY-UHFFFAOYSA-N
MW353.39 g/mol
LogP2.66
Rot. Bonds6

About N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine

N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine (PubChem CID 133340517) has the molecular formula C17H24FN3O4 and a molecular weight of 353.39 g/mol. Its IUPAC name is N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
PubChem CID133340517
Molecular FormulaC17H24FN3O4
Molecular Weight353.39 g/mol
Exact Mass353.18
IUPAC NameN-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
SMILESCOc1cc(F)c([N+](=O)[O-])c(NC2CCN(CC3CCOC3)CC2)c1
InChIInChI=1S/C17H24FN3O4/c1-24-14-8-15(18)17(21(22)23)16(9-14)19-13-2-5-20(6-3-13)10-12-4-7-25-11-12/h8-9,12-13,19H,2-7,10-11H2,1H3
InChIKeyWWONEJQCSRIDKY-UHFFFAOYSA-N
XLogP2.66
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

N-(2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305220
1-(6-ethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133343808
1-(2,6-dimethylpyrimidin-4-yl)-N-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133336149
N-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305309
N-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1-(oxolan-3-ylmethyl)piperidin-4-amine
CID 133305227
5-nitro-N-[1-(oxolan-3-ylmethyl)piperidin-4-yl]pyridin-2-amine
CID 133305273
N-(3-fluoro-5-methoxy-2-nitrophenyl)tricyclo[3.2.1.02,4]octan-3-amine
CID 133430448
N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
N-[(1S)-1-(4-methyl-3-nitrophenyl)ethyl]-1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-amine
CID 97322617
6-nitro-7-[[1-(oxolan-3-ylmethyl)piperidin-4-yl]amino]-3H-quinazolin-4-one
CID 137271087
3-(3-fluoro-5-methoxy-2-nitroanilino)-1-propan-2-ylpyrrolidine-2,5-dione
CID 133428807
N-(5-methoxy-2-nitrophenyl)oxolan-3-amine
CID 80714205

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The IUPAC name of N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine (CID 133340517) is N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine.
What is the SMILES notation for N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The canonical SMILES for N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine is COc1cc(F)c([N+](=O)[O-])c(NC2CCN(CC3CCOC3)CC2)c1.
What is the InChIKey of N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine?
The InChIKey is WWONEJQCSRIDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O4/c1-24-14-8-15(18)17(21(22)23)16(9-14)19-13-2-5-20(6-3-13)10-12-4-7-25-11-12/h8-9,12-13,19H,2-7,10-11H2,1H3.
What are the key properties of N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine?
N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine has a molecular weight of 353.39 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methoxy-2-nitrophenyl)-1-(oxolan-3-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 133340517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).