tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate

C17H27BrN2O2 — CID 107250353

IUPACtert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1cccc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27BrN2O2/c1-6-15(20-16(21)22-17(3,4)5)11-19-12(2)13-8-7-9-14(18)10-13/h7-10,12,15,19H,6,11H2,1-5H3,(H,20,21)
InChIKeySTGLPOZHNMMMFW-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.40
Rot. Bonds6

About tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate

tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate (PubChem CID 107250353) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
PubChem CID107250353
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Nametert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate
SMILESCCC(CNC(C)c1cccc(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H27BrN2O2/c1-6-15(20-16(21)22-17(3,4)5)11-19-12(2)13-8-7-9-14(18)10-13/h7-10,12,15,19H,6,11H2,1-5H3,(H,20,21)
InChIKeySTGLPOZHNMMMFW-UHFFFAOYSA-N
XLogP4.40
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[1-(3-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250672
tert-butyl N-[1-[1-(4-bromo-2-fluorophenyl)ethylamino]butan-2-yl]carbamate
CID 107250497
tert-butyl N-[1-(1-pyridin-4-ylethylamino)butan-2-yl]carbamate
CID 107250095
tert-butyl N-[1-[1-(3-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107250522
tert-butyl N-[1-[1-(3-bromothiophen-2-yl)ethylamino]butan-2-yl]carbamate
CID 107250123
tert-butyl N-[3-[[(1R)-1-(3-bromophenyl)ethyl]amino]cyclobutyl]carbamate
CID 103791631
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[3-methyl-1-[1-(3-methylphenyl)ethylamino]butan-2-yl]carbamate
CID 103711119
(3S)-3-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 7010256
tert-butyl N-[2-[1-(3-methylphenyl)ethylamino]butyl]carbamate
CID 107251337
methyl 3-[[(1R)-1-(3-bromophenyl)ethyl]amino]-2-methylpropanoate
CID 81381770
tert-butyl N-[4-[1-(3-bromophenyl)ethylcarbamoyl]phenyl]carbamate
CID 55575237

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate (CID 107250353) is tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate is CCC(CNC(C)c1cccc(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate?
The InChIKey is STGLPOZHNMMMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-6-15(20-16(21)22-17(3,4)5)11-19-12(2)13-8-7-9-14(18)10-13/h7-10,12,15,19H,6,11H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate has a molecular weight of 371.32 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(3-bromophenyl)ethylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).