(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine

C13H16BrN — CID 107982009

IUPAC(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine
SMILESCc1cccc(C(N)C2=CCCC2)c1Br
InChIInChI=1S/C13H16BrN/c1-9-5-4-8-11(12(9)14)13(15)10-6-2-3-7-10/h4-6,8,13H,2-3,7,15H2,1H3
InChIKeyYFWQTLLVRCAEPI-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.87
Rot. Bonds2

About (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine

(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine (PubChem CID 107982009) has the molecular formula C13H16BrN and a molecular weight of 266.18 g/mol. Its IUPAC name is (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine.

Molecular Properties

Compound Name(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine
PubChem CID107982009
Molecular FormulaC13H16BrN
Molecular Weight266.18 g/mol
Exact Mass265.05
IUPAC Name(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine
SMILESCc1cccc(C(N)C2=CCCC2)c1Br
InChIInChI=1S/C13H16BrN/c1-9-5-4-8-11(12(9)14)13(15)10-6-2-3-7-10/h4-6,8,13H,2-3,7,15H2,1H3
InChIKeyYFWQTLLVRCAEPI-UHFFFAOYSA-N
XLogP3.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine?
The IUPAC name of (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine (CID 107982009) is (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine.
What is the SMILES notation for (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine?
The canonical SMILES for (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine is Cc1cccc(C(N)C2=CCCC2)c1Br.
What is the InChIKey of (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine?
The InChIKey is YFWQTLLVRCAEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN/c1-9-5-4-8-11(12(9)14)13(15)10-6-2-3-7-10/h4-6,8,13H,2-3,7,15H2,1H3.
What are the key properties of (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine?
(2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine has a molecular weight of 266.18 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-3-methylphenyl)-(cyclopenten-1-yl)methanamine is sourced from PubChem (CID 107982009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).