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

C17H27BrN2O2 — CID 107253486

IUPACtert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O2/c1-5-7-15(12-20-16(21)22-17(2,3)4)19-11-13-8-6-9-14(18)10-13/h6,8-10,15,19H,5,7,11-12H2,1-4H3,(H,20,21)
InChIKeyZACCPQKOEYKGSK-UHFFFAOYSA-N
MW371.32 g/mol
LogP4.23
Rot. Bonds7

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

tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate (PubChem CID 107253486) 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]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
PubChem CID107253486
Molecular FormulaC17H27BrN2O2
Molecular Weight371.32 g/mol
Exact Mass370.13
IUPAC Nametert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate
SMILESCCCC(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1
InChIInChI=1S/C17H27BrN2O2/c1-5-7-15(12-20-16(21)22-17(2,3)4)19-11-13-8-6-9-14(18)10-13/h6,8-10,15,19H,5,7,11-12H2,1-4H3,(H,20,21)
InChIKeyZACCPQKOEYKGSK-UHFFFAOYSA-N
XLogP4.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-fluorophenyl)methylamino]pentyl]carbamate
CID 107253789
tert-butyl N-[2-[(3-bromophenyl)methylamino]-3-methylbutyl]carbamate
CID 107253972
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[2-[(5-bromo-3-pyridinyl)methylamino]hexyl]carbamate
CID 104857007
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]pentyl]carbamate
CID 107253853
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
tert-butyl N-[[3-(heptan-4-ylamino)phenyl]methyl]carbamate
CID 107244673
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253653
tert-butyl N-[2-[(3-cyano-4-fluorophenyl)methylamino]pentyl]carbamate
CID 114017992
tert-butyl N-[2-[(5-nitrothiophen-3-yl)methylamino]pentyl]carbamate
CID 107253855
tert-butyl N-[(2S)-2-(3-bromophenyl)-2-hydroxyethyl]carbamate
CID 99867079
tert-butyl N-[2-[(1,2,5-trimethylpyrrol-3-yl)methylamino]pentyl]carbamate
CID 107253581

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate (CID 107253486) is tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate is CCCC(CNC(=O)OC(C)(C)C)NCc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate?
The InChIKey is ZACCPQKOEYKGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O2/c1-5-7-15(12-20-16(21)22-17(2,3)4)19-11-13-8-6-9-14(18)10-13/h6,8-10,15,19H,5,7,11-12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate?
tert-butyl N-[2-[(3-bromophenyl)methylamino]pentyl]carbamate has a molecular weight of 371.32 g/mol, XLogP of 4.23, 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-bromophenyl)methylamino]pentyl]carbamate is sourced from PubChem (CID 107253486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).