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

C16H24BrClN2O2 — CID 107249263

IUPACtert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H24BrClN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-6-7-13(18)12(17)8-11/h6-8,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyZOKDQRQEFQUIOT-UHFFFAOYSA-N
MW391.74 g/mol
LogP4.50
Rot. Bonds5

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

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate (PubChem CID 107249263) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
PubChem CID107249263
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C16H24BrClN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-6-7-13(18)12(17)8-11/h6-8,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyZOKDQRQEFQUIOT-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249155
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
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-[3-[(3-bromo-4-fluorophenyl)methylamino]-2,2-difluoropropyl]carbamate
CID 107257334
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate (CID 107249263) is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate is CC(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]-2-methylpropyl]carbamate?
The InChIKey is ZOKDQRQEFQUIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-6-7-13(18)12(17)8-11/h6-8,20H,9-10H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate has a molecular weight of 391.74 g/mol, XLogP of 4.50, 5 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]-2-methylpropyl]carbamate is sourced from PubChem (CID 107249263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).