tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate

C14H20ClFN2O2 — CID 104938096

IUPACtert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18-5-4-17-9-10-6-11(15)8-12(16)7-10/h6-8,17H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyGJAXKOWMUXIKSQ-UHFFFAOYSA-N
MW302.78 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate (PubChem CID 104938096) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
PubChem CID104938096
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Nametert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18-5-4-17-9-10-6-11(15)8-12(16)7-10/h6-8,17H,4-5,9H2,1-3H3,(H,18,19)
InChIKeyGJAXKOWMUXIKSQ-UHFFFAOYSA-N
XLogP3.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]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

tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]methyl]benzoic acid
CID 107241445
4-[(3-chloro-5-fluorophenyl)methylamino]butanamide
CID 114452625
tert-butyl N-[2-(pyrimidin-5-ylmethylamino)ethyl]carbamate
CID 103740122
[3-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 124848654
tert-butyl N-[2-[(3,5-dichlorobenzoyl)amino]ethyl]carbamate
CID 52778263
tert-butyl N-[[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-5-(2-methyl-4-pyridinyl)phenyl]methyl]carbamate
CID 153453562
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
3-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoic acid
CID 121396817

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate (CID 104938096) is tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNCc1cc(F)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate?
The InChIKey is GJAXKOWMUXIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-14(2,3)20-13(19)18-5-4-17-9-10-6-11(15)8-12(16)7-10/h6-8,17H,4-5,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate has a molecular weight of 302.78 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 104938096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).