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

C18H21ClFN3O3 — CID 120909878

IUPAC1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCC1CN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1N.Cl
InChIInChI=1S/C18H20FN3O3.ClH/c1-12-9-21(11-16(12)20)10-13-2-7-18(17(8-13)22(23)24)25-15-5-3-14(19)4-6-15;/h2-8,12,16H,9-11,20H2,1H3;1H
InChIKeyXUUPYMUUWPWZPI-UHFFFAOYSA-N
MW381.84 g/mol
LogP3.73
Rot. Bonds5

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

1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride (PubChem CID 120909878) has the molecular formula C18H21ClFN3O3 and a molecular weight of 381.84 g/mol. Its IUPAC name is 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
PubChem CID120909878
Molecular FormulaC18H21ClFN3O3
Molecular Weight381.84 g/mol
Exact Mass381.13
IUPAC Name1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
SMILESCC1CN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1N.Cl
InChIInChI=1S/C18H20FN3O3.ClH/c1-12-9-21(11-16(12)20)10-13-2-7-18(17(8-13)22(23)24)25-15-5-3-14(19)4-6-15;/h2-8,12,16H,9-11,20H2,1H3;1H
InChIKeyXUUPYMUUWPWZPI-UHFFFAOYSA-N
XLogP3.73
TPSA81.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.84
LogP ≤ 53.73
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]-N-methylpiperidin-3-amine;hydrochloride
CID 120913108
[1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781314
1-[(4-fluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575513
4-methyl-1-[(3-nitro-4-propan-2-ylphenyl)methyl]pyrrolidin-3-amine
CID 120909313
4-[[[4-(4-fluorophenoxy)-3-nitrophenyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962280
5-[(3-amino-4-methylpyrrolidin-1-yl)methyl]-2-methoxyphenol;hydrochloride
CID 120909606
1-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909144
1-[(3,4-difluorophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103575586
1-(4-fluorophenoxy)-4-methyl-2-nitrobenzene
CID 133413588
1-[(4-methoxy-3-nitrophenyl)methyl]-3-methylpiperazine;hydrochloride
CID 119924418
4-methyl-1-[(3-methyl-4-pyridin-3-yloxyphenyl)methyl]pyrrolidin-3-amine;hydrochloride
CID 120909162
(3S)-1-[4-(4-fluorophenoxy)-3-nitrophenyl]sulfonyl-3-methylpiperidine
CID 9213335

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The IUPAC name of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride (CID 120909878) is 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The canonical SMILES for 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride is CC1CN(Cc2ccc(Oc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1N.Cl.
What is the InChIKey of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
The InChIKey is XUUPYMUUWPWZPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3.ClH/c1-12-9-21(11-16(12)20)10-13-2-7-18(17(8-13)22(23)24)25-15-5-3-14(19)4-6-15;/h2-8,12,16H,9-11,20H2,1H3;1H.
What are the key properties of 1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride?
1-[[4-(4-fluorophenoxy)-3-nitrophenyl]methyl]-4-methylpyrrolidin-3-amine;hydrochloride has a molecular weight of 381.84 g/mol, XLogP of 3.73, 5 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]-4-methylpyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 120909878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).