5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine

C9H12BrN — CID 143187920

IUPAC5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CC(Br)=CCC(C)=C1N
InChIInChI=1S/C9H12BrN/c1-6-3-4-8(10)5-7(2)9(6)11/h4-5H,3,11H2,1-2H3
InChIKeyHGKSDHVJRKTQPY-UHFFFAOYSA-N
MW214.11 g/mol
LogP2.85
Rot. Bonds

About 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine

5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine (PubChem CID 143187920) has the molecular formula C9H12BrN and a molecular weight of 214.11 g/mol. Its IUPAC name is 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound Name5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine
PubChem CID143187920
Molecular FormulaC9H12BrN
Molecular Weight214.11 g/mol
Exact Mass213.02
IUPAC Name5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine
SMILESCC1=CC(Br)=CCC(C)=C1N
InChIInChI=1S/C9H12BrN/c1-6-3-4-8(10)5-7(2)9(6)11/h4-5H,3,11H2,1-2H3
InChIKeyHGKSDHVJRKTQPY-UHFFFAOYSA-N
XLogP2.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-3,5-dimethylcyclohexa-2,4-dien-1-one
CID 19890089
2-bromo-1,3,5-trimethylcyclohepta-1,3,5-triene
CID 142255845
3-bromo-4-methylthiophen-2-amine
CID 98753251
4-bromo-1,6-dimethyl-2H-pyridine
CID 141279710
3-bromo-1-methylcyclohepta-1,3-diene
CID 163730925
2-(2,5-dimethylcyclopenta-1,4-dien-1-yl)aniline
CID 66593869
5-amino-4-methylcyclohepta-1,4,6-triene-1-thiol
CID 144517351
4-bromo-1-hydroxy-6-methyl-2H-pyridine
CID 130054776
4-bromo-2H-azepin-6-amine
CID 134187386
6,7-dimethyl-8H-benzo[7]annulene
CID 142504411
ethane;2,5,7-trimethylcyclohepta-1,4,6-trien-1-ol
CID 143259643
7-bromo-3-methylcyclohepta-1,3,6-trien-1-amine
CID 170108403

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine?
The IUPAC name of 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine (CID 143187920) is 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine is CC1=CC(Br)=CCC(C)=C1N.
What is the InChIKey of 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine?
The InChIKey is HGKSDHVJRKTQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN/c1-6-3-4-8(10)5-7(2)9(6)11/h4-5H,3,11H2,1-2H3.
What are the key properties of 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine?
5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine has a molecular weight of 214.11 g/mol, XLogP of 2.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,7-dimethylcyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143187920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).