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

C17H26BrClN2O2 — CID 107253882

IUPACtert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H26BrClN2O2/c1-5-6-13(11-21-16(22)23-17(2,3)4)20-10-12-7-8-15(19)14(18)9-12/h7-9,13,20H,5-6,10-11H2,1-4H3,(H,21,22)
InChIKeyOKGYMSOGDMBZHQ-UHFFFAOYSA-N
MW405.76 g/mol
LogP4.89
Rot. Bonds7

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

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate (PubChem CID 107253882) 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]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
PubChem CID107253882
Molecular FormulaC17H26BrClN2O2
Molecular Weight405.76 g/mol
Exact Mass404.09
IUPAC Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C17H26BrClN2O2/c1-5-6-13(11-21-16(22)23-17(2,3)4)20-10-12-7-8-15(19)14(18)9-12/h7-9,13,20H,5-6,10-11H2,1-4H3,(H,21,22)
InChIKeyOKGYMSOGDMBZHQ-UHFFFAOYSA-N
XLogP4.89
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.76
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
CID 107253486
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
CID 107250724
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-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate (CID 107253882) is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate is CCCC(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]pentyl]carbamate?
The InChIKey is OKGYMSOGDMBZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrClN2O2/c1-5-6-13(11-21-16(22)23-17(2,3)4)20-10-12-7-8-15(19)14(18)9-12/h7-9,13,20H,5-6,10-11H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate has a molecular weight of 405.76 g/mol, XLogP of 4.89, 7 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]pentyl]carbamate is sourced from PubChem (CID 107253882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).