[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate

C20H25FN2O2 — CID 67469278

IUPAC[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(CCc1cccc(N)c1)(OC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-19(2,3)20(25-18(23)24,15-7-9-16(21)10-8-15)12-11-14-5-4-6-17(22)13-14/h4-10,13H,11-12,22H2,1-3H3,(H2,23,24)
InChIKeyMKHMVSYPWHUHOU-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.38
Rot. Bonds5

About [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate

[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate (PubChem CID 67469278) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate.

Molecular Properties

Compound Name[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate
PubChem CID67469278
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate
SMILESCC(C)(C)C(CCc1cccc(N)c1)(OC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-19(2,3)20(25-18(23)24,15-7-9-16(21)10-8-15)12-11-14-5-4-6-17(22)13-14/h4-10,13H,11-12,22H2,1-3H3,(H2,23,24)
InChIKeyMKHMVSYPWHUHOU-UHFFFAOYSA-N
XLogP4.38
TPSA78.34 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 ≤ 54.38
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 [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate?
The IUPAC name of [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate (CID 67469278) is [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate.
What is the SMILES notation for [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate?
The canonical SMILES for [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate is CC(C)(C)C(CCc1cccc(N)c1)(OC(N)=O)c1ccc(F)cc1.
What is the InChIKey of [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate?
The InChIKey is MKHMVSYPWHUHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-19(2,3)20(25-18(23)24,15-7-9-16(21)10-8-15)12-11-14-5-4-6-17(22)13-14/h4-10,13H,11-12,22H2,1-3H3,(H2,23,24).
What are the key properties of [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate?
[1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate has a molecular weight of 344.43 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate is sourced from PubChem (CID 67469278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).