[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate

C18H27BrFN3O3 — CID 174660426

IUPAC[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
SMILESCC(C)(CN(c1cccc(F)c1CN)C(Br)C=O)CC(C)(C)OC(N)=O
InChIInChI=1S/C18H27BrFN3O3/c1-17(2,10-18(3,4)26-16(22)25)11-23(15(19)9-24)14-7-5-6-13(20)12(14)8-21/h5-7,9,15H,8,10-11,21H2,1-4H3,(H2,22,25)
InChIKeyLESAIDRMAWWVCP-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.30
Rot. Bonds9

About [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate

[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate (PubChem CID 174660426) has the molecular formula C18H27BrFN3O3 and a molecular weight of 432.33 g/mol. Its IUPAC name is [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate.

Molecular Properties

Compound Name[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
PubChem CID174660426
Molecular FormulaC18H27BrFN3O3
Molecular Weight432.33 g/mol
Exact Mass431.12
IUPAC Name[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
SMILESCC(C)(CN(c1cccc(F)c1CN)C(Br)C=O)CC(C)(C)OC(N)=O
InChIInChI=1S/C18H27BrFN3O3/c1-17(2,10-18(3,4)26-16(22)25)11-23(15(19)9-24)14-7-5-6-13(20)12(14)8-21/h5-7,9,15H,8,10-11,21H2,1-4H3,(H2,22,25)
InChIKeyLESAIDRMAWWVCP-UHFFFAOYSA-N
XLogP3.30
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-[2-(aminomethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate
CID 174576403
2-(aminomethyl)-N-benzyl-3-fluoro-N-propan-2-ylaniline
CID 79515468
2-(aminomethyl)-N,N-diethyl-3-fluoroaniline
CID 56604751
2-(aminomethyl)-N-ethyl-3-fluoro-N-(2,2,2-trifluoroethyl)aniline
CID 79516687
2-[(3-amino-2,2-dimethylpropyl)-methylamino]-6-fluorobenzamide
CID 79652666
[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl carbamate
CID 174983997
(3-carbamoyloxy-3-methylbutyl) N-(2,6-difluorophenyl)carbamate
CID 175287812
[(4R)-4-(3-bromophenyl)-5-hydroxy-2,4-dimethylpentan-2-yl] carbamate
CID 174673615
[1-[3-[(2,6-difluorophenyl)diazenyl]phenyl]-2-methylpropan-2-yl] carbamate
CID 175968596
[1-[6-(hydroxymethyl)-2-pyridinyl]-2-methylpropan-2-yl] carbamate
CID 150360244
(6-imino-2,4,4-trimethyl-7-phenylheptan-2-yl) carbamate
CID 174559227
[1-(2-fluoro-4-iodo-3-pyridinyl)-2-methylpropan-2-yl] carbamate
CID 151106232

Frequently Asked Questions

What is the IUPAC name of [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The IUPAC name of [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate (CID 174660426) is [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate.
What is the SMILES notation for [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The canonical SMILES for [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate is CC(C)(CN(c1cccc(F)c1CN)C(Br)C=O)CC(C)(C)OC(N)=O.
What is the InChIKey of [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
The InChIKey is LESAIDRMAWWVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN3O3/c1-17(2,10-18(3,4)26-16(22)25)11-23(15(19)9-24)14-7-5-6-13(20)12(14)8-21/h5-7,9,15H,8,10-11,21H2,1-4H3,(H2,22,25).
What are the key properties of [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate?
[5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate has a molecular weight of 432.33 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(aminomethyl)-N-(1-bromo-2-oxoethyl)-3-fluoroanilino]-2,4,4-trimethylpentan-2-yl] carbamate is sourced from PubChem (CID 174660426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).