tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate

C18H29BrN2O2 — CID 107252268

IUPACtert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccccc1Br
InChIInChI=1S/C18H29BrN2O2/c1-13(2)10-15(12-21-17(22)23-18(3,4)5)20-11-14-8-6-7-9-16(14)19/h6-9,13,15,20H,10-12H2,1-5H3,(H,21,22)
InChIKeyUMFWSPGJLRRZAJ-UHFFFAOYSA-N
MW385.35 g/mol
LogP4.48
Rot. Bonds7

About tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate

tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate (PubChem CID 107252268) has the molecular formula C18H29BrN2O2 and a molecular weight of 385.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
PubChem CID107252268
Molecular FormulaC18H29BrN2O2
Molecular Weight385.35 g/mol
Exact Mass384.14
IUPAC Nametert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccccc1Br
InChIInChI=1S/C18H29BrN2O2/c1-13(2)10-15(12-21-17(22)23-18(3,4)5)20-11-14-8-6-7-9-16(14)19/h6-9,13,15,20H,10-12H2,1-5H3,(H,21,22)
InChIKeyUMFWSPGJLRRZAJ-UHFFFAOYSA-N
XLogP4.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.35
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[[(1R)-1-(2-bromophenyl)ethyl]amino]propyl]carbamate
CID 103390521
2-[(2-bromophenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156757857
tert-butyl N-[(2S)-4-methyl-1-[(2-phenylacetyl)amino]pentan-2-yl]carbamate
CID 110288491
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
tert-butyl N-[[1-[(2-bromophenyl)methyl]triazol-4-yl]methyl]carbamate
CID 163349907
tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
CID 113234444
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[2-[(2-cyanophenyl)methylamino]propyl]carbamate
CID 107936041
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
tert-butyl N-[2-(3-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782950

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate (CID 107252268) is tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccccc1Br.
What is the InChIKey of tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate?
The InChIKey is UMFWSPGJLRRZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O2/c1-13(2)10-15(12-21-17(22)23-18(3,4)5)20-11-14-8-6-7-9-16(14)19/h6-9,13,15,20H,10-12H2,1-5H3,(H,21,22).
What are the key properties of tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate?
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate has a molecular weight of 385.35 g/mol, XLogP of 4.48, 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-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate is sourced from PubChem (CID 107252268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).