[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

C17H26F3N3O2 — CID 151366514

IUPAC[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)CN(C)c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F
InChIInChI=1S/C17H26F3N3O2/c1-10(2)9-23(5)14-6-11(8-16(3,4)25-15(22)24)13(21)7-12(14)17(18,19)20/h6-7,10H,8-9,21H2,1-5H3,(H2,22,24)
InChIKeyOPNVJXRECDSQPG-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.80
Rot. Bonds6

About [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate

[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 151366514) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID151366514
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)CN(C)c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F
InChIInChI=1S/C17H26F3N3O2/c1-10(2)9-23(5)14-6-11(8-16(3,4)25-15(22)24)13(21)7-12(14)17(18,19)20/h6-7,10H,8-9,21H2,1-5H3,(H2,22,24)
InChIKeyOPNVJXRECDSQPG-UHFFFAOYSA-N
XLogP3.80
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-[5-[Cyclopropylmethyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149630750
[1-[2-Amino-5-[cyclopropylmethyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 149647524
[1-[2-Amino-5-[methyl(propan-2-yl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150499809
[1-[2-Amino-5-(dimethylamino)-4-fluorophenyl]-2-methylpropan-2-yl] carbamate
CID 150523902
[1-[2-Amino-5-(2-methylpropylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150567975
[1-[5-[Cyclopropyl(methyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 150689817
[2-Methyl-1-[5-[methyl(2-methylpropyl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 151029780
[1-[5-(Dimethylamino)-4-fluoro-2-nitrophenyl]-2-methylpropan-2-yl] carbamate
CID 151166834
[1-[5-(Dimethylamino)-2-nitro-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151812270
[1-[2-Amino-5-[cyclopropyl(methyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 151943359
[1-[2-Amino-5-(dimethylamino)-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate
CID 152180557
[2-Methyl-1-[5-[methyl(propan-2-yl)amino]-2-nitro-4-(trifluoromethyl)phenyl]propan-2-yl] carbamate
CID 152682237

Frequently Asked Questions

What is the IUPAC name of [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate (CID 151366514) is [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)CN(C)c1cc(CC(C)(C)OC(N)=O)c(N)cc1C(F)(F)F.
What is the InChIKey of [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is OPNVJXRECDSQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-10(2)9-23(5)14-6-11(8-16(3,4)25-15(22)24)13(21)7-12(14)17(18,19)20/h6-7,10H,8-9,21H2,1-5H3,(H2,22,24).
What are the key properties of [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 361.41 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-amino-5-[methyl(2-methylpropyl)amino]-4-(trifluoromethyl)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 151366514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).