tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate

C16H24BrClN2O2 — CID 107245367

IUPACtert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1ccc(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrClN2O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-11-12-6-7-13(17)10-14(12)18/h6-7,10,19H,5,8-9,11H2,1-4H3
InChIKeyWIPUWIAJBFGROC-UHFFFAOYSA-N
MW391.74 g/mol
LogP4.45
Rot. Bonds6

About tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate

tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate (PubChem CID 107245367) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
PubChem CID107245367
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Nametert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
SMILESCCN(CCNCc1ccc(Br)cc1Cl)C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrClN2O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-11-12-6-7-13(17)10-14(12)18/h6-7,10,19H,5,8-9,11H2,1-4H3
InChIKeyWIPUWIAJBFGROC-UHFFFAOYSA-N
XLogP4.45
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-ethyl-N-[2-[(2,4,5-trimethylphenyl)methylamino]ethyl]carbamate
CID 107245427
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
tert-butyl N-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-N-ethylcarbamate
CID 51135946
tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[3-[(2,3-dimethylphenyl)methylamino]propyl]-N-ethylcarbamate
CID 107242777
tert-butyl N-ethyl-N-[2-(1H-indol-5-ylmethylamino)ethyl]carbamate
CID 107245270
tert-butyl N-ethyl-N-[3-[(4-ethylphenyl)methylamino]propyl]carbamate
CID 107242592
tert-butyl N-ethyl-N-[2-(1,3-oxazol-5-ylmethylamino)ethyl]carbamate
CID 107245513
tert-butyl N-[2-[(5-cyanothiophen-2-yl)methylamino]ethyl]-N-ethylcarbamate
CID 103729204

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate (CID 107245367) is tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate is CCN(CCNCc1ccc(Br)cc1Cl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate?
The InChIKey is WIPUWIAJBFGROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2/c1-5-20(15(21)22-16(2,3)4)9-8-19-11-12-6-7-13(17)10-14(12)18/h6-7,10,19H,5,8-9,11H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate?
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate has a molecular weight of 391.74 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate is sourced from PubChem (CID 107245367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).