tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate

C18H29ClN2O2 — CID 107246027

IUPACtert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(C)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O2/c1-6-11-21(17(22)23-18(3,4)5)12-10-20-14(2)15-8-7-9-16(19)13-15/h7-9,13-14,20H,6,10-12H2,1-5H3
InChIKeyXMEBJQDATRRWLX-UHFFFAOYSA-N
MW340.90 g/mol
LogP4.64
Rot. Bonds7

About tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate (PubChem CID 107246027) has the molecular formula C18H29ClN2O2 and a molecular weight of 340.90 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
PubChem CID107246027
Molecular FormulaC18H29ClN2O2
Molecular Weight340.90 g/mol
Exact Mass340.19
IUPAC Nametert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
SMILESCCCN(CCNC(C)c1cccc(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H29ClN2O2/c1-6-11-21(17(22)23-18(3,4)5)12-10-20-14(2)15-8-7-9-16(19)13-15/h7-9,13-14,20H,6,10-12H2,1-5H3
InChIKeyXMEBJQDATRRWLX-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.90
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propylcarbamate
CID 107246051
tert-butyl N-ethyl-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 103716862
2-[1-(3-chlorophenyl)ethylamino]-N,N-dipropylacetamide
CID 112801140
tert-butyl N-(2-hydroxypropyl)-N-[2-(1-phenylethylamino)ethyl]carbamate
CID 107257059
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-propylcarbamate
CID 107246033
N-[(1R)-1-(3-chlorophenyl)ethyl]-N',N'-dimethylethane-1,2-diamine
CID 30071409
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
tert-butyl N-[2-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]ethyl]-N-propylcarbamate
CID 103904692
tert-butyl N-[2-(1-phenylethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245596
N-[(1S)-1-(3-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81366429
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]ethyl]-N-propylcarbamate
CID 107246246
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate (CID 107246027) is tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate is CCCN(CCNC(C)c1cccc(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate?
The InChIKey is XMEBJQDATRRWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O2/c1-6-11-21(17(22)23-18(3,4)5)12-10-20-14(2)15-8-7-9-16(19)13-15/h7-9,13-14,20H,6,10-12H2,1-5H3.
What are the key properties of tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate has a molecular weight of 340.90 g/mol, XLogP of 4.64, 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-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 107246027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).