tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate

C17H26BrClN2O2 — CID 107254369

IUPACtert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H26BrClN2O2/c1-11(2)15(10-21-16(22)23-17(3,4)5)20-9-12-6-7-14(19)13(18)8-12/h6-8,11,15,20H,9-10H2,1-5H3,(H,21,22)
InChIKeyPVSQDSVBYIPOLX-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.74
Rot. Bonds6

About tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate (PubChem CID 107254369) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
PubChem CID107254369
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H26BrClN2O2/c1-11(2)15(10-21-16(22)23-17(3,4)5)20-9-12-6-7-14(19)13(18)8-12/h6-8,11,15,20H,9-10H2,1-5H3,(H,21,22)
InChIKeyPVSQDSVBYIPOLX-UHFFFAOYSA-N
XLogP4.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[2-[(3-fluoro-4-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107686114
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
tert-butyl N-[2-[(3-chloro-4-methylphenyl)methylamino]propyl]carbamate
CID 107248269
tert-butyl N-[2-[(5-chloro-2-hydroxyphenyl)methylamino]-3-methylbutyl]carbamate
CID 107254174
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
CID 102730331

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate (CID 107254369) is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate?
The InChIKey is PVSQDSVBYIPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2O2/c1-11(2)15(10-21-16(22)23-17(3,4)5)20-9-12-6-7-14(19)13(18)8-12/h6-8,11,15,20H,9-10H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate has a molecular weight of 405.76 g/mol, XLogP of 4.74, 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-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate is sourced from PubChem (CID 107254369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).