N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine

C16H21NO2 — CID 43788885

IUPACN-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOCCOc1ccc(NC2CC3CC=CC32)cc1
InChIInChI=1S/C16H21NO2/c1-18-9-10-19-14-7-5-13(6-8-14)17-16-11-12-3-2-4-15(12)16/h2,4-8,12,15-17H,3,9-11H2,1H3
InChIKeyVHEKFHVQIRHDHV-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.09
Rot. Bonds6

About N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 43788885) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID43788885
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC NameN-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOCCOc1ccc(NC2CC3CC=CC32)cc1
InChIInChI=1S/C16H21NO2/c1-18-9-10-19-14-7-5-13(6-8-14)17-16-11-12-3-2-4-15(12)16/h2,4-8,12,15-17H,3,9-11H2,1H3
InChIKeyVHEKFHVQIRHDHV-UHFFFAOYSA-N
XLogP3.09
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,2,2-trifluoroethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43781718
N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 60936556
1-N-[4-(2-methoxyethoxy)phenyl]cyclobutane-1,3-diamine
CID 80560810
N-(4-fluoro-3-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 114838394
N-(6-bicyclo[3.2.0]hept-3-enyl)quinoxalin-6-amine
CID 60943145
N-(6-bicyclo[3.2.0]hept-3-enyl)-6-methylsulfonylpyridin-3-amine
CID 43779397
4-[4-(2-methoxyethoxy)anilino]cyclohexan-1-ol
CID 106594080
N-[4-(2-methoxyethoxy)phenyl]-5-methylthiolan-3-amine
CID 79942281
N-(3-phenoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 63456328
N-(3,3-dimethylcyclopentyl)-4-(2-methoxyethoxy)aniline
CID 80705000
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
N-(2-ethylphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 43764534

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 43788885) is N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine is COCCOc1ccc(NC2CC3CC=CC32)cc1.
What is the InChIKey of N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is VHEKFHVQIRHDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-18-9-10-19-14-7-5-13(6-8-14)17-16-11-12-3-2-4-15(12)16/h2,4-8,12,15-17H,3,9-11H2,1H3.
What are the key properties of N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 259.35 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)phenyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 43788885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).