[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate

C20H25FN2O2 — CID 67469280

IUPAC[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(Cc1cccc(N)c1)C(OC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)17(12-13-5-4-6-16(22)11-13)18(25-19(23)24)14-7-9-15(21)10-8-14/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24)
InChIKeyNOGAYURKODBTDN-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.45
Rot. Bonds5

About [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate

[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate (PubChem CID 67469280) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate.

Molecular Properties

Compound Name[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate
PubChem CID67469280
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Name[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate
SMILESCC(C)(C)C(Cc1cccc(N)c1)C(OC(N)=O)c1ccc(F)cc1
InChIInChI=1S/C20H25FN2O2/c1-20(2,3)17(12-13-5-4-6-16(22)11-13)18(25-19(23)24)14-7-9-15(21)10-8-14/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24)
InChIKeyNOGAYURKODBTDN-UHFFFAOYSA-N
XLogP4.45
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 ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Tert-butylbenzyl 4-fluorophenylcarbamate
CID 823436
benzyl N-[3-(4-fluorophenyl)phenyl]carbamate
CID 145970673
[(Z)-1-phenylbut-2-enyl] N-phenylcarbamate
CID 10061826
1-(4-fluorophenyl)ethyl N-(4-methylphenyl)carbamate
CID 59606506
[3-(3-aminophenyl)-1-(4-fluorophenyl)propyl] N-tert-butylcarbamate
CID 67468961
[1-(3-Aminophenyl)-3-(4-fluorophenyl)-4,4-dimethylpentan-3-yl] carbamate
CID 67469278
benzyl N-[3-fluoro-4-(3-methoxycyclobutyl)phenyl]carbamate
CID 69499593
benzyl N-[3,5-difluoro-4-(3-methoxy-3-methylcyclobutyl)phenyl]carbamate
CID 69499605
benzyl N-[4-(1-tert-butylcyclopropyl)-3,5-difluorophenyl]carbamate
CID 69837787
2-[2-[(2-Fluorophenyl)diazenyl]phenyl]propan-2-yl carbamate
CID 87121263
[3-Tert-butyl-2,6-difluoro-5-(phenylmethoxycarbonylamino)phenyl]carbamic acid
CID 89836486
benzyl N-[2-[3-(diaminomethylideneamino)-2-fluorophenyl]-2-methylpropyl]carbamate
CID 91164513

Frequently Asked Questions

What is the IUPAC name of [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate?
The IUPAC name of [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate (CID 67469280) is [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate.
What is the SMILES notation for [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate?
The canonical SMILES for [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate is CC(C)(C)C(Cc1cccc(N)c1)C(OC(N)=O)c1ccc(F)cc1.
What is the InChIKey of [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate?
The InChIKey is NOGAYURKODBTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-20(2,3)17(12-13-5-4-6-16(22)11-13)18(25-19(23)24)14-7-9-15(21)10-8-14/h4-11,17-18H,12,22H2,1-3H3,(H2,23,24).
What are the key properties of [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate?
[2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate has a molecular weight of 344.43 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-aminophenyl)methyl]-1-(4-fluorophenyl)-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 67469280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).