1-aminopentyl 2-bromo-2-methylpropanoate

C9H18BrNO2 — CID 89037828

IUPAC1-aminopentyl 2-bromo-2-methylpropanoate
SMILESCCCCC(N)OC(=O)C(C)(C)Br
InChIInChI=1S/C9H18BrNO2/c1-4-5-6-7(11)13-8(12)9(2,3)10/h7H,4-6,11H2,1-3H3
InChIKeyMHJNLBRUUCVKCG-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.18
Rot. Bonds5

About 1-aminopentyl 2-bromo-2-methylpropanoate

1-aminopentyl 2-bromo-2-methylpropanoate (PubChem CID 89037828) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is 1-aminopentyl 2-bromo-2-methylpropanoate.

Molecular Properties

Compound Name1-aminopentyl 2-bromo-2-methylpropanoate
PubChem CID89037828
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Name1-aminopentyl 2-bromo-2-methylpropanoate
SMILESCCCCC(N)OC(=O)C(C)(C)Br
InChIInChI=1S/C9H18BrNO2/c1-4-5-6-7(11)13-8(12)9(2,3)10/h7H,4-6,11H2,1-3H3
InChIKeyMHJNLBRUUCVKCG-UHFFFAOYSA-N
XLogP2.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-2-methylpropanoyl)oxybutyl 2-bromo-2-methylpropanoate
CID 141160624
undecyl 2-bromo-2-methylpropanoate
CID 87551125
octadecyl 2-bromo-2-methylpropanoate
CID 71310893
bis(1-aminodecyl) oxalate
CID 174693733
CID 175569451
CID 175569451
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 3-bromo-2,2-dimethylheptanoate
CID 167616501
1-hydroxypentyl 2,2-dimethylpropanoate
CID 141093602
(1-amino-6-methylheptyl) pentanoate
CID 174993094
2,2-dimethylheptan-3-yl carbamate
CID 175434709
tert-butyl (2S)-2-aminohexanoate;hydrochloride
CID 86590451

Frequently Asked Questions

What is the IUPAC name of 1-aminopentyl 2-bromo-2-methylpropanoate?
The IUPAC name of 1-aminopentyl 2-bromo-2-methylpropanoate (CID 89037828) is 1-aminopentyl 2-bromo-2-methylpropanoate.
What is the SMILES notation for 1-aminopentyl 2-bromo-2-methylpropanoate?
The canonical SMILES for 1-aminopentyl 2-bromo-2-methylpropanoate is CCCCC(N)OC(=O)C(C)(C)Br.
What is the InChIKey of 1-aminopentyl 2-bromo-2-methylpropanoate?
The InChIKey is MHJNLBRUUCVKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-4-5-6-7(11)13-8(12)9(2,3)10/h7H,4-6,11H2,1-3H3.
What are the key properties of 1-aminopentyl 2-bromo-2-methylpropanoate?
1-aminopentyl 2-bromo-2-methylpropanoate has a molecular weight of 252.15 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopentyl 2-bromo-2-methylpropanoate is sourced from PubChem (CID 89037828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).