1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride

C19H23ClFN3O3 — CID 120913108

IUPAC1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-21-16-3-2-10-22(13-16)12-14-4-9-19(18(11-14)23(24)25)26-17-7-5-15(20)6-8-17;/h4-9,11,16,21H,2-3,10,12-13H2,1H3;1H
InChIKeySFABNENCXZAPEP-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.13
Rot. Bonds6

About 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride

1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride (PubChem CID 120913108) has the molecular formula C19H23ClFN3O3 and a molecular weight of 395.86 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
PubChem CID120913108
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride
SMILESCNC1CCCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-21-16-3-2-10-22(13-16)12-14-4-9-19(18(11-14)23(24)25)26-17-7-5-15(20)6-8-17;/h4-9,11,16,21H,2-3,10,12-13H2,1H3;1H
InChIKeySFABNENCXZAPEP-UHFFFAOYSA-N
XLogP4.13
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.86
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909878
[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781314
methyl 2-[4-[[(3R)-3-aminopiperidin-1-yl]methyl]-2-nitrophenoxy]acetate;hydrochloride
CID 120845922
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
1-[(2-methoxy-5-nitrophenyl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119919666
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335
1-[(4-ethoxy-3-fluorophenyl)methyl]-N-methylpyrrolidin-3-amine;hydrochloride
CID 120834084
N-methyl-1-[2-(2-nitrophenoxy)ethyl]piperidin-3-amine
CID 119918903
2-methoxy-5-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 65341117
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
N-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperidin-3-amine
CID 119918358
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride?
The IUPAC name of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride (CID 120913108) is 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride?
The canonical SMILES for 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride is CNC1CCCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride?
The InChIKey is SFABNENCXZAPEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.ClH/c1-21-16-3-2-10-22(13-16)12-14-4-9-19(18(11-14)23(24)25)26-17-7-5-15(20)6-8-17;/h4-9,11,16,21H,2-3,10,12-13H2,1H3;1H.
What are the key properties of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride?
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride has a molecular weight of 395.86 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-N-methylpiperidin-3-amine;hydrochloride is sourced from PubChem (CID 120913108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).