2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid

C14H18BrNO3 — CID 116908372

IUPAC2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1C(C1CC1C(=O)O)N(C)C
InChIInChI=1S/C14H18BrNO3/c1-16(2)13(9-7-10(9)14(17)18)11-6-8(15)4-5-12(11)19-3/h4-6,9-10,13H,7H2,1-3H3,(H,17,18)
InChIKeyLOJNZOYAONZUQT-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.78
Rot. Bonds5

About 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid

2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116908372) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
PubChem CID116908372
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Br)cc1C(C1CC1C(=O)O)N(C)C
InChIInChI=1S/C14H18BrNO3/c1-16(2)13(9-7-10(9)14(17)18)11-6-8(15)4-5-12(11)19-3/h4-6,9-10,13H,7H2,1-3H3,(H,17,18)
InChIKeyLOJNZOYAONZUQT-UHFFFAOYSA-N
XLogP2.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid (CID 116908372) is 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid is COc1ccc(Br)cc1C(C1CC1C(=O)O)N(C)C.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LOJNZOYAONZUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-16(2)13(9-7-10(9)14(17)18)11-6-8(15)4-5-12(11)19-3/h4-6,9-10,13H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid?
2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 328.21 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116908372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).