1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine

C9H12BrN — CID 142237690

IUPAC1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine
SMILESCC(N)C1=CC=C(Br)C=CC1
InChIInChI=1S/C9H12BrN/c1-7(11)8-3-2-4-9(10)6-5-8/h2,4-7H,3,11H2,1H3
InChIKeyOSCFMBNVOBQXTE-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.50
Rot. Bonds1

About 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine

1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine (PubChem CID 142237690) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine.

Molecular Properties

Compound Name1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine
PubChem CID142237690
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine
SMILESCC(N)C1=CC=C(Br)C=CC1
InChIInChI=1S/C9H12BrN/c1-7(11)8-3-2-4-9(10)6-5-8/h2,4-7H,3,11H2,1H3
InChIKeyOSCFMBNVOBQXTE-UHFFFAOYSA-N
XLogP2.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine?
The IUPAC name of 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine (CID 142237690) is 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine.
What is the SMILES notation for 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine?
The canonical SMILES for 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine is CC(N)C1=CC=C(Br)C=CC1.
What is the InChIKey of 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine?
The InChIKey is OSCFMBNVOBQXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-7(11)8-3-2-4-9(10)6-5-8/h2,4-7H,3,11H2,1H3.
What are the key properties of 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine?
1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine has a molecular weight of 214.11 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohepta-1,3,5-trien-1-yl)ethanamine is sourced from PubChem (CID 142237690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).