tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate

C17H26Br2N2O2 — CID 107246041

IUPACtert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1ccc(Br)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26Br2N2O2/c1-5-9-21(16(22)23-17(2,3)4)10-8-20-12-13-6-7-14(18)15(19)11-13/h6-7,11,20H,5,8-10,12H2,1-4H3
InChIKeyPHGHJGASIQEJJD-UHFFFAOYSA-N
MW450.22 g/mol
LogP4.95
Rot. Bonds7

About tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate (PubChem CID 107246041) has the molecular formula C17H26Br2N2O2 and a molecular weight of 450.22 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
PubChem CID107246041
Molecular FormulaC17H26Br2N2O2
Molecular Weight450.22 g/mol
Exact Mass448.04
IUPAC Nametert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1ccc(Br)c(Br)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26Br2N2O2/c1-5-9-21(16(22)23-17(2,3)4)10-8-20-12-13-6-7-14(18)15(19)11-13/h6-7,11,20H,5,8-10,12H2,1-4H3
InChIKeyPHGHJGASIQEJJD-UHFFFAOYSA-N
XLogP4.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.22
LogP ≤ 54.95
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-propyl-N-[2-(pyridin-4-ylmethylamino)ethyl]carbamate
CID 103846743
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-[2-[(5-cyano-1-methylpyrrol-3-yl)methylamino]ethyl]-N-propylcarbamate
CID 103527562
tert-butyl N-[2-(2,2-dimethylpropylamino)ethyl]-N-propylcarbamate
CID 103846720
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
tert-butyl N-ethyl-N-[2-(1H-indol-5-ylmethylamino)ethyl]carbamate
CID 107245270
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
CID 107246033
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-propylcarbamate
CID 107246153
tert-butyl N-[2-(cycloheptylmethylamino)ethyl]-N-propylcarbamate
CID 107246252

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate (CID 107246041) is tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate is CCCN(CCNCc1ccc(Br)c(Br)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate?
The InChIKey is PHGHJGASIQEJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Br2N2O2/c1-5-9-21(16(22)23-17(2,3)4)10-8-20-12-13-6-7-14(18)15(19)11-13/h6-7,11,20H,5,8-10,12H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate has a molecular weight of 450.22 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 107246041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).