tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate

C17H26BrClN2O2 — CID 107619297

IUPACtert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H26BrClN2O2/c1-11(2)12(10-21-16(22)23-17(3,4)5)9-20-13-6-7-14(18)15(19)8-13/h6-8,11-12,20H,9-10H2,1-5H3,(H,21,22)
InChIKeyJNRPTOOIBMXAAU-UHFFFAOYSA-N
MW405.76 g/mol
LogP5.31
Rot. Bonds6

About tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate (PubChem CID 107619297) has the molecular formula C17H26BrClN2O2 and a molecular weight of 405.76 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
PubChem CID107619297
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Nametert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)CNc1ccc(Br)c(Cl)c1
InChIInChI=1S/C17H26BrClN2O2/c1-11(2)12(10-21-16(22)23-17(3,4)5)9-20-13-6-7-14(18)15(19)8-13/h6-8,11-12,20H,9-10H2,1-5H3,(H,21,22)
InChIKeyJNRPTOOIBMXAAU-UHFFFAOYSA-N
XLogP5.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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4-bromo-3-chloro-N-(2-methylpropyl)aniline
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tert-butyl N-[3-amino-2-(3-bromo-4-chloroanilino)propyl]carbamate
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tert-butyl N-[2-[(2,5-dimethylanilino)methyl]-3-methylbutyl]carbamate
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tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
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tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
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tert-butyl N-[2-(aminooxymethyl)-3-methylbutyl]carbamate
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tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
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tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
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tert-butyl N-[2-[[1-(5-chlorothiophen-2-yl)ethylamino]methyl]-3-methylbutyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate (CID 107619297) is tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)CNc1ccc(Br)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate?
The InChIKey is JNRPTOOIBMXAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2O2/c1-11(2)12(10-21-16(22)23-17(3,4)5)9-20-13-6-7-14(18)15(19)8-13/h6-8,11-12,20H,9-10H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate has a molecular weight of 405.76 g/mol, XLogP of 5.31, 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-[(4-bromo-3-chloroanilino)methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107619297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).