methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate

C13H15Br2NO2 — CID 114077398

IUPACmethyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C13H15Br2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3
InChIKeyPKDKFKBKZQNLCY-UHFFFAOYSA-N
MW377.08 g/mol
LogP3.43
Rot. Bonds5

About methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate

methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate (PubChem CID 114077398) has the molecular formula C13H15Br2NO2 and a molecular weight of 377.08 g/mol. Its IUPAC name is methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
PubChem CID114077398
Molecular FormulaC13H15Br2NO2
Molecular Weight377.08 g/mol
Exact Mass374.95
IUPAC Namemethyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate
SMILESCOC(=O)C(NCC1CC1)c1ccc(Br)c(Br)c1
InChIInChI=1S/C13H15Br2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3
InChIKeyPKDKFKBKZQNLCY-UHFFFAOYSA-N
XLogP3.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.08
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylmethylamino)-2-(3,4-difluorophenyl)acetate
CID 54894261
2-(3-bromo-4-methoxyphenyl)-2-(cyclopropylmethylamino)acetamide
CID 54916019
methyl 2-(cyclopropylmethylamino)-2-(3-fluoro-4-hydroxyphenyl)acetate
CID 107690278
methyl 2-(3,4-dibromophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 114077400
methyl 2-(cyclopropylmethylamino)-2-[3-(difluoromethyl)phenyl]acetate
CID 115527084
2-(3-bromo-4-fluorophenyl)-2-(cyclopropylmethylamino)acetamide
CID 60995391
methyl 2-(3-bromo-4-fluorophenyl)-2-(oxolan-2-ylmethylamino)acetate
CID 60993064
methyl 2-phenyl-2-(piperidin-3-ylmethylamino)acetate
CID 80555688
methyl (2R)-2-amino-2-(3,4-dibromophenyl)acetate
CID 130927845
ethyl 2-(cyclopropylmethylamino)-2-(4-propan-2-ylphenyl)acetate
CID 61001864
ethyl 2-(cyclopropylmethylamino)-2-(4-hydroxyphenyl)acetate
CID 54894410
2-(4-bromo-3-methylphenyl)-2-(cyclopropylmethylamino)ethanol
CID 66481065

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate?
The IUPAC name of methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate (CID 114077398) is methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate.
What is the SMILES notation for methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate?
The canonical SMILES for methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate is COC(=O)C(NCC1CC1)c1ccc(Br)c(Br)c1.
What is the InChIKey of methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate?
The InChIKey is PKDKFKBKZQNLCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO2/c1-18-13(17)12(16-7-8-2-3-8)9-4-5-10(14)11(15)6-9/h4-6,8,12,16H,2-3,7H2,1H3.
What are the key properties of methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate?
methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate has a molecular weight of 377.08 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylmethylamino)-2-(3,4-dibromophenyl)acetate is sourced from PubChem (CID 114077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).