1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid

C13H16BrNO2 — CID 67025452

IUPAC1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(Br)c2)CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-15-13(12(16)17)6-1-2-7-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17)
InChIKeyOXMBSJFHLMFDBX-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.94
Rot. Bonds4

About 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid

1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid (PubChem CID 67025452) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
PubChem CID67025452
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(NCc2cccc(Br)c2)CCCC1
InChIInChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-15-13(12(16)17)6-1-2-7-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17)
InChIKeyOXMBSJFHLMFDBX-UHFFFAOYSA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(benzylamino)cycloheptane-1-carboxylic acid
CID 60991600
1-[(3-hydroxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167827
1-[[3-(methoxymethyl)phenyl]methylamino]cyclopentane-1-carboxylic acid
CID 136541376
1-[(3-cyanophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114994248
1-[(3-carbamoylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 81167287
N-[(3-bromophenyl)methyl]-1-(hydroxymethyl)cyclobutane-1-carboxamide
CID 115184081
1-[(4-fluorophenyl)methylamino]cyclopentane-1-carboxylic acid
CID 114990344
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
1-(pyridin-3-ylmethylamino)cyclohexane-1-carboxylic acid;dihydrochloride
CID 53422261
N-[(3-bromophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 104985996
1-(aminomethyl)-N-[(3-bromophenyl)methyl]cyclopentane-1-carboxamide;hydrochloride
CID 119705750
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid (CID 67025452) is 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid is O=C(O)C1(NCc2cccc(Br)c2)CCCC1.
What is the InChIKey of 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid?
The InChIKey is OXMBSJFHLMFDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-15-13(12(16)17)6-1-2-7-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17).
What are the key properties of 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid?
1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylamino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67025452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).