tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate

C19H31BrN2O2 — CID 112753850

IUPACtert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate
SMILESCCC(NCCC(C)(C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H31BrN2O2/c1-7-16(14-8-10-15(20)11-9-14)21-13-12-19(5,6)22-17(23)24-18(2,3)4/h8-11,16,21H,7,12-13H2,1-6H3,(H,22,23)
InChIKeyFSPLQULLNYVYMW-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.18
Rot. Bonds7

About tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate

tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate (PubChem CID 112753850) has the molecular formula C19H31BrN2O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate
PubChem CID112753850
Molecular FormulaC19H31BrN2O2
Molecular Weight399.37 g/mol
Exact Mass398.16
IUPAC Nametert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate
SMILESCCC(NCCC(C)(C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1
InChIInChI=1S/C19H31BrN2O2/c1-7-16(14-8-10-15(20)11-9-14)21-13-12-19(5,6)22-17(23)24-18(2,3)4/h8-11,16,21H,7,12-13H2,1-6H3,(H,22,23)
InChIKeyFSPLQULLNYVYMW-UHFFFAOYSA-N
XLogP5.18
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[1-(4-methylphenyl)propylamino]propyl]carbamate
CID 103781079
tert-butyl N-[4-[1-(4-chlorophenyl)propylamino]butan-2-yl]carbamate
CID 107247097
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
methyl 2-[1-(4-bromophenyl)propylamino]acetate
CID 43177477
3-[1-(4-bromophenyl)propylamino]-N,2,2-trimethylpropanamide
CID 103822837
tert-butyl 3-(1-phenylpropylamino)propanoate
CID 103785968
2-[[(1S)-1-(4-bromophenyl)propyl]amino]-N-(tert-butylcarbamoyl)acetamide
CID 9263209
tert-butyl N-[(1R)-1-(4-bromophenyl)-4,5-dihydroxypentyl]carbamate
CID 122432663
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
1-[4-(4-bromophenyl)phenyl]-N-propylpropan-1-amine
CID 63888912
tert-butyl N-[(1S)-1-(4-bromophenyl)ethyl]carbamate;sulfane
CID 158971973
ethyl N-[(1S)-1-(4-bromophenyl)propyl]carbamate
CID 95358471

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate (CID 112753850) is tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate is CCC(NCCC(C)(C)NC(=O)OC(C)(C)C)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate?
The InChIKey is FSPLQULLNYVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrN2O2/c1-7-16(14-8-10-15(20)11-9-14)21-13-12-19(5,6)22-17(23)24-18(2,3)4/h8-11,16,21H,7,12-13H2,1-6H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate?
tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate has a molecular weight of 399.37 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[1-(4-bromophenyl)propylamino]-2-methylbutan-2-yl]carbamate is sourced from PubChem (CID 112753850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).