1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid

C14H18BrNO2 — CID 115246618

IUPAC1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2cccc(Br)c2)CCC1
InChIInChI=1S/C14H18BrNO2/c15-12-4-1-3-11(9-12)5-8-16-10-14(13(17)18)6-2-7-14/h1,3-4,9,16H,2,5-8,10H2,(H,17,18)
InChIKeyGBAMFPNHQUDDCY-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.84
Rot. Bonds6

About 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid

1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 115246618) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
PubChem CID115246618
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CNCCc2cccc(Br)c2)CCC1
InChIInChI=1S/C14H18BrNO2/c15-12-4-1-3-11(9-12)5-8-16-10-14(13(17)18)6-2-7-14/h1,3-4,9,16H,2,5-8,10H2,(H,17,18)
InChIKeyGBAMFPNHQUDDCY-UHFFFAOYSA-N
XLogP2.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246621
methyl 3-[[2-(3-bromophenyl)ethylamino]methyl]oxetane-3-carboxylate
CID 115248734
1-[[2-(3-methylphenyl)ethylcarbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115446754
1-[[2-(5-bromo-2-fluorophenyl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243086
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
CID 120543231
N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
CID 115184081
1-[[2-(1,3-benzodioxol-5-yl)ethylamino]methyl]cyclopropane-1-carboxylic acid
CID 115243068
N-(bromomethyl)-2-(3-bromophenyl)ethanamine
CID 115262293
1-benzyl-3-[2-(3-bromophenyl)ethyl]urea
CID 108871346
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid (CID 115246618) is 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(CNCCc2cccc(Br)c2)CCC1.
What is the InChIKey of 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is GBAMFPNHQUDDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c15-12-4-1-3-11(9-12)5-8-16-10-14(13(17)18)6-2-7-14/h1,3-4,9,16H,2,5-8,10H2,(H,17,18).
What are the key properties of 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid?
1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-bromophenyl)ethylamino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 115246618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).