N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine

C14H16BrNO — CID 54968199

IUPACN-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOc1ccc(Br)cc1NC1CC2CC=CC21
InChIInChI=1S/C14H16BrNO/c1-17-14-6-5-10(15)8-13(14)16-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,16H,3,7H2,1H3
InChIKeyBYXMZHAZTGNVRE-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.83
Rot. Bonds3

About N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine

N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 54968199) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID54968199
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC NameN-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOc1ccc(Br)cc1NC1CC2CC=CC21
InChIInChI=1S/C14H16BrNO/c1-17-14-6-5-10(15)8-13(14)16-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,16H,3,7H2,1H3
InChIKeyBYXMZHAZTGNVRE-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-2-nitrophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43791212
N-(3-bromophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43762853
N-(2-bromo-5-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 107632980
N-(4-bromo-2,3-dichlorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 114001599
N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 60936556
5-bromo-2-methoxy-N-[2-(trifluoromethyl)cyclohexyl]aniline
CID 64758489
5-bromo-N-(3,4-dimethylcyclohexyl)-2-methoxyaniline
CID 64744839
4-(5-bromo-2-methoxyanilino)cyclohexan-1-ol
CID 106594504
N-(5-bromo-2-methoxyphenyl)-5-methylthiolan-3-amine
CID 79949843
N-(5-bromo-2-methoxyphenyl)-1-cyclopropyl-5-methylpyrrolidin-3-amine
CID 115904126
5-bromo-2-methoxy-N-(4-propylcyclohexyl)aniline
CID 63455703
N-(3-chloro-2-fluorophenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43772895

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine (CID 54968199) is N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine is COc1ccc(Br)cc1NC1CC2CC=CC21.
What is the InChIKey of N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is BYXMZHAZTGNVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-17-14-6-5-10(15)8-13(14)16-12-7-9-3-2-4-11(9)12/h2,4-6,8-9,11-12,16H,3,7H2,1H3.
What are the key properties of N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine?
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 294.19 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 54968199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).