[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate

C20H25FN2O2 — CID 67468961

IUPAC[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCc1cccc(N)c1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)23-19(24)25-18(15-8-10-16(21)11-9-15)12-7-14-5-4-6-17(22)13-14/h4-6,8-11,13,18H,7,12,22H2,1-3H3,(H,23,24)
InChIKeyDJLBDAQVAPSYOD-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.61
Rot. Bonds5

About [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate

[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate (PubChem CID 67468961) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate
PubChem CID67468961
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OC(CCc1cccc(N)c1)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)23-19(24)25-18(15-8-10-16(21)11-9-15)12-7-14-5-4-6-17(22)13-14/h4-6,8-11,13,18H,7,12,22H2,1-3H3,(H,23,24)
InChIKeyDJLBDAQVAPSYOD-UHFFFAOYSA-N
XLogP4.61
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate?
The IUPAC name of [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate (CID 67468961) is [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate?
The canonical SMILES for [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)OC(CCc1cccc(N)c1)c1ccc(F)cc1.
What is the InChIKey of [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate?
The InChIKey is DJLBDAQVAPSYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-20(2,3)23-19(24)25-18(15-8-10-16(21)11-9-15)12-7-14-5-4-6-17(22)13-14/h4-6,8-11,13,18H,7,12,22H2,1-3H3,(H,23,24).
What are the key properties of [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate?
[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate has a molecular weight of 344.43 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate is sourced from PubChem (CID 67468961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).