tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate

C19H30ClFN2O2 — CID 169245521

IUPACtert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F
InChIInChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24)
InChIKeyOWQCIOYVEXYDET-UHFFFAOYSA-N
MW372.91 g/mol
LogP5.17
Rot. Bonds8

About tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate

tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate (PubChem CID 169245521) has the molecular formula C19H30ClFN2O2 and a molecular weight of 372.91 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
PubChem CID169245521
Molecular FormulaC19H30ClFN2O2
Molecular Weight372.91 g/mol
Exact Mass372.20
IUPAC Nametert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate
SMILESCCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F
InChIInChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24)
InChIKeyOWQCIOYVEXYDET-UHFFFAOYSA-N
XLogP5.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.91
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-(2-chloro-6-fluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884407
tert-butyl N-[(1S)-1-(3-chloro-2-fluorophenyl)-3-oxopropyl]carbamate
CID 165494137
tert-butyl N-[3-[[2-(2-chlorophenyl)-2-(diethylamino)ethyl]amino]-3-oxopropyl]carbamate
CID 43044946
tert-butyl N-[3-(2-fluoro-3-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831727
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
CID 169245468
tert-butyl N-[2-(2,3-dichlorophenyl)-2-hydroxyethyl]carbamate
CID 66635361
tert-butyl N-[(2R)-2-amino-2-(2-chlorophenyl)ethyl]carbamate
CID 51601253
tert-butyl N-[2-[but-3-enyl-[1-(3-chloro-2-fluorophenyl)cyclopropyl]amino]ethyl]carbamate
CID 170305898
tert-butyl N-[2-(N-acetyl-3-chloro-2-methylanilino)ethyl]carbamate
CID 113059766
tert-butyl N-[2-(2-chlorophenyl)-3-hydroxypropyl]carbamate
CID 66635358
diethyl 2-(3-chloro-2-fluorophenyl)propanedioate
CID 86045257
tert-butyl-[1-(3-chloro-2-fluorophenyl)-2-hydroxyethyl]carbamic acid
CID 66671778

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate (CID 169245521) is tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate is CCCN(CCNC(=O)OC(C)(C)C)C(CC)c1cccc(Cl)c1F.
What is the InChIKey of tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
The InChIKey is OWQCIOYVEXYDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClFN2O2/c1-6-12-23(13-11-22-18(24)25-19(3,4)5)16(7-2)14-9-8-10-15(20)17(14)21/h8-10,16H,6-7,11-13H2,1-5H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(3-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate has a molecular weight of 372.91 g/mol, XLogP of 5.17, 8 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-chloro-2-fluorophenyl)propyl-propylamino]ethyl]carbamate is sourced from PubChem (CID 169245521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).