tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate

C17H26Cl2N2O2 — CID 107246246

IUPACtert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26Cl2N2O2/c1-5-7-21(16(22)23-17(2,3)4)8-6-20-12-13-9-14(18)11-15(19)10-13/h9-11,20H,5-8,12H2,1-4H3
InChIKeyFDVMBYXGGRQWKS-UHFFFAOYSA-N
MW361.31 g/mol
LogP4.73
Rot. Bonds7

About tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate (PubChem CID 107246246) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
PubChem CID107246246
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Nametert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNCc1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H26Cl2N2O2/c1-5-7-21(16(22)23-17(2,3)4)8-6-20-12-13-9-14(18)11-15(19)10-13/h9-11,20H,5-8,12H2,1-4H3
InChIKeyFDVMBYXGGRQWKS-UHFFFAOYSA-N
XLogP4.73
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 54.73
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-[(3,4-dibromophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246041
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-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-[2-[(1-ethylimidazol-2-yl)methylamino]ethyl]-N-propylcarbamate
CID 103846730
tert-butyl N-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-N-propylcarbamate
CID 107246113
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-propylcarbamate
CID 107246153
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate (CID 107246246) is tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate is CCCN(CCNCc1cc(Cl)cc(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate?
The InChIKey is FDVMBYXGGRQWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26Cl2N2O2/c1-5-7-21(16(22)23-17(2,3)4)8-6-20-12-13-9-14(18)11-15(19)10-13/h9-11,20H,5-8,12H2,1-4H3.
What are the key properties of tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate has a molecular weight of 361.31 g/mol, XLogP of 4.73, 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-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 107246246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).