tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate

C17H27BrN2O2 — CID 107253972

IUPACtert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O2/c1-12(2)15(11-20-16(21)22-17(3,4)5)19-10-13-7-6-8-14(18)9-13/h6-9,12,15,19H,10-11H2,1-5H3,(H,20,21)
InChIKeyUCFDMKLKENXMJO-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.09
Rot. Bonds6

About tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107253972) has the molecular formula C17H27BrN2O2 and a molecular weight of 371.32 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
PubChem CID107253972
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Nametert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O2/c1-12(2)15(11-20-16(21)22-17(3,4)5)19-10-13-7-6-8-14(18)9-13/h6-9,12,15,19H,10-11H2,1-5H3,(H,20,21)
InChIKeyUCFDMKLKENXMJO-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[3-methyl-2-(2-phenylethylamino)butyl]carbamate
CID 107253966
tert-butyl N-[[3-[(propan-2-ylamino)methyl]phenyl]methyl]carbamate
CID 21018889
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[2-[[N-[(3-bromophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111883466
tert-butyl N-[3-methyl-2-(1H-pyrrol-2-ylmethylamino)butyl]carbamate
CID 107254102
tert-butyl N-[2-[(3-bromophenyl)methylamino]-2-cyclopropylpropyl]carbamate
CID 107252087
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254041
tert-butyl N-[3-methyl-2-(propylamino)butyl]carbamate
CID 107254098
tert-butyl N-[[3-(2-hydroxypropylamino)phenyl]methyl]carbamate
CID 82539760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate (CID 107253972) is tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is UCFDMKLKENXMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-12(2)15(11-20-16(21)22-17(3,4)5)19-10-13-7-6-8-14(18)9-13/h6-9,12,15,19H,10-11H2,1-5H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 371.32 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 107253972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).