1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid

C12H14BrNO3 — CID 115242707

IUPAC1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-17-10-3-2-8(6-9(10)13)14-7-12(4-5-12)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyLDBHDMLPGRCNSD-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.73
Rot. Bonds5

About 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid

1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid (PubChem CID 115242707) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
PubChem CID115242707
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(NCC2(C(=O)O)CC2)cc1Br
InChIInChI=1S/C12H14BrNO3/c1-17-10-3-2-8(6-9(10)13)14-7-12(4-5-12)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyLDBHDMLPGRCNSD-UHFFFAOYSA-N
XLogP2.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methoxy-3,5-dimethylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242776
N-(3-bromo-4-methoxyphenyl)carbamoyl chloride
CID 115194346
(E)-4-(3-bromo-4-methoxyanilino)-3-methylbut-2-enoic acid
CID 103252313
4-(3-bromo-4-methoxyanilino)-2-methylbutanoic acid
CID 115220506
N-(3-bromo-4-methoxyphenyl)-2-hydroxy-2-methylpropanamide
CID 103430147
1-[(2-methoxy-4-propan-2-ylanilino)methyl]cyclopropane-1-carboxylic acid
CID 115242735
1-N-(3-bromo-4-methoxyphenyl)-2-methylpropane-1,2-diamine
CID 115135624
methyl 1-[(4-ethoxy-3-methylanilino)methyl]cyclopropane-1-carboxylate
CID 115247424
O-methyl 2-(3-bromo-4-methoxyanilino)-2-oxoethanethioate
CID 139546924
N-(3-bromo-4-methoxyphenyl)cyclopentanecarboxamide
CID 110776805
N-(3-bromo-4-methoxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 79291207
N-(3-bromo-4-methoxyphenyl)-1-cyanoformamide
CID 115171833

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid (CID 115242707) is 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid is COc1ccc(NCC2(C(=O)O)CC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is LDBHDMLPGRCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-17-10-3-2-8(6-9(10)13)14-7-12(4-5-12)11(15)16/h2-3,6,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid?
1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 300.15 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyanilino)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 115242707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).