[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C19H23ClFN3O3 — CID 120781314

IUPAC[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-19(12-21)8-9-22(13-19)11-14-2-7-18(17(10-14)23(24)25)26-16-5-3-15(20)4-6-16;/h2-7,10H,8-9,11-13,21H2,1H3;1H
InChIKeyPZYFEKCKXLRKKF-UHFFFAOYSA-N
MW395.86 g/mol
LogP4.12
Rot. Bonds6

About [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120781314) 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]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120781314
Molecular FormulaC19H23ClFN3O3
Molecular Weight395.86 g/mol
Exact Mass395.14
IUPAC Name[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl
InChIInChI=1S/C19H22FN3O3.ClH/c1-19(12-21)8-9-22(13-19)11-14-2-7-18(17(10-14)23(24)25)26-16-5-3-15(20)4-6-16;/h2-7,10H,8-9,11-13,21H2,1H3;1H
InChIKeyPZYFEKCKXLRKKF-UHFFFAOYSA-N
XLogP4.12
TPSA81.63 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 ≤ 54.12
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]-N-methylpiperidin-3-amine;hydrochloride
CID 120913108
[1-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781185
[1-[(4-fluoro-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780449
1-[[4-(2-chlorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046250
[1-[(5-chloro-2-nitrophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771340
[3-methyl-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120772784
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
[1-[[3-methoxy-4-(2-methoxyethoxy)phenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780613
[1-[(4-bromo-3-methylphenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120780404
[1-[(2-bromo-5-fluorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120771819
[1-[(4-bromo-3-chlorophenyl)methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120847005

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120781314) is [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)C1.Cl.
What is the InChIKey of [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is PZYFEKCKXLRKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O3.ClH/c1-19(12-21)8-9-22(13-19)11-14-2-7-18(17(10-14)23(24)25)26-16-5-3-15(20)4-6-16;/h2-7,10H,8-9,11-13,21H2,1H3;1H.
What are the key properties of [1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 395.86 g/mol, XLogP of 4.12, 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]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120781314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).