tert-butyl N-(9-bromononyl)-N-methylcarbamate

C15H30BrNO2 — CID 166638484

IUPACtert-butyl N-(9-bromononyl)-N-methylcarbamate
SMILESCN(CCCCCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30BrNO2/c1-15(2,3)19-14(18)17(4)13-11-9-7-5-6-8-10-12-16/h5-13H2,1-4H3
InChIKeyKMLSYSRJJXZAHS-UHFFFAOYSA-N
MW336.31 g/mol
LogP4.98
Rot. Bonds9

About tert-butyl N-(9-bromononyl)-N-methylcarbamate

tert-butyl N-(9-bromononyl)-N-methylcarbamate (PubChem CID 166638484) has the molecular formula C15H30BrNO2 and a molecular weight of 336.31 g/mol. Its IUPAC name is tert-butyl N-(9-bromononyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(9-bromononyl)-N-methylcarbamate
PubChem CID166638484
Molecular FormulaC15H30BrNO2
Molecular Weight336.31 g/mol
Exact Mass335.15
IUPAC Nametert-butyl N-(9-bromononyl)-N-methylcarbamate
SMILESCN(CCCCCCCCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C15H30BrNO2/c1-15(2,3)19-14(18)17(4)13-11-9-7-5-6-8-10-12-16/h5-13H2,1-4H3
InChIKeyKMLSYSRJJXZAHS-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(6-bromohexyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 10738534
3-bromopropyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamic acid
CID 174166406
tert-butyl 5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 163409952
methyl 8-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]octanoate
CID 139703112
tert-butyl N-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 178173815
N-(5-bromopentyl)-N-methyl-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 107205909
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl N-[4-(dimethylamino)-4-oxobutyl]-N-methylcarbamate
CID 19757668
tert-butyl N-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-N-methylcarbamate
CID 155738458
tert-butyl N-(4-hydroxypentyl)-N-methylcarbamate
CID 23122203
tert-butyl N-methyl-N-pent-4-enylcarbamate
CID 20756745
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(9-bromononyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(9-bromononyl)-N-methylcarbamate (CID 166638484) is tert-butyl N-(9-bromononyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(9-bromononyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(9-bromononyl)-N-methylcarbamate is CN(CCCCCCCCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(9-bromononyl)-N-methylcarbamate?
The InChIKey is KMLSYSRJJXZAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30BrNO2/c1-15(2,3)19-14(18)17(4)13-11-9-7-5-6-8-10-12-16/h5-13H2,1-4H3.
What are the key properties of tert-butyl N-(9-bromononyl)-N-methylcarbamate?
tert-butyl N-(9-bromononyl)-N-methylcarbamate has a molecular weight of 336.31 g/mol, XLogP of 4.98, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(9-bromononyl)-N-methylcarbamate is sourced from PubChem (CID 166638484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).