2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

C14H16BrNO4 — CID 60952814

IUPAC2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CCOc1ccc(Br)cc1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-16(13(17)11-8-12(11)14(18)19)6-7-20-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,18,19)
InChIKeyBMRSUNRFQJWOGE-UHFFFAOYSA-N
MW342.19 g/mol
LogP2.01
Rot. Bonds6

About 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid

2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 60952814) has the molecular formula C14H16BrNO4 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID60952814
Molecular FormulaC14H16BrNO4
Molecular Weight342.19 g/mol
Exact Mass341.03
IUPAC Name2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCN(CCOc1ccc(Br)cc1)C(=O)C1CC1C(=O)O
InChIInChI=1S/C14H16BrNO4/c1-16(13(17)11-8-12(11)14(18)19)6-7-20-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,18,19)
InChIKeyBMRSUNRFQJWOGE-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952702
N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopropanecarboxamide
CID 60629010
2-[2-(4-chlorophenoxy)ethyl-methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120974426
2-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 64823580
4-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopent-2-ene-1-carboxamide
CID 79210396
9-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983601
(2S)-N-[2-(4-bromophenoxy)ethyl]-N-methylpiperidine-2-carboxamide;hydrochloride
CID 119684300
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
N,4-dimethyl-N-(2-phenoxyethyl)pyrrolidine-3-carboxamide
CID 63714789
2-amino-N-[2-(4-bromophenoxy)ethyl]-N,2-dimethylpropanamide
CID 61266801
1-amino-N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopentane-1-carboxamide
CID 60937922
N-[2-(4-bromophenoxy)ethyl]-2-[butyl(methyl)amino]-N-methylacetamide
CID 56827978

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 60952814) is 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is CN(CCOc1ccc(Br)cc1)C(=O)C1CC1C(=O)O.
What is the InChIKey of 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is BMRSUNRFQJWOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-16(13(17)11-8-12(11)14(18)19)6-7-20-10-4-2-9(15)3-5-10/h2-5,11-12H,6-8H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid?
2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 342.19 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 60952814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).