N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

C17H23NO2 — CID 61174689

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOc1ccc(C(C)NC2CC3CC=CC32)cc1OC
InChIInChI=1S/C17H23NO2/c1-11(18-15-9-13-5-4-6-14(13)15)12-7-8-16(19-2)17(10-12)20-3/h4,6-8,10-11,13-15,18H,5,9H2,1-3H3
InChIKeyMDEKYXBBUNZPHW-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.32
Rot. Bonds5

About N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine

N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 61174689) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID61174689
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOc1ccc(C(C)NC2CC3CC=CC32)cc1OC
InChIInChI=1S/C17H23NO2/c1-11(18-15-9-13-5-4-6-14(13)15)12-7-8-16(19-2)17(10-12)20-3/h4,6-8,10-11,13-15,18H,5,9H2,1-3H3
InChIKeyMDEKYXBBUNZPHW-UHFFFAOYSA-N
XLogP3.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81348288
N-[(1S)-1-(3-chlorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 81371686
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 43194983
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
N-[1-(2,4-dichlorophenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine
CID 43223321
1-N-[1-(3,4-dimethoxyphenyl)ethyl]cyclohexane-1,3-diamine
CID 79459154
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-methylcyclohexan-1-amine
CID 43317684
N-[1-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylpiperidin-4-amine
CID 79145243
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-amine
CID 80706040
2-ethyl-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]cyclopropan-1-amine
CID 103881379
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
(1R,2S,4R)-N-[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 129378888

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 61174689) is N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is COc1ccc(C(C)NC2CC3CC=CC32)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is MDEKYXBBUNZPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-11(18-15-9-13-5-4-6-14(13)15)12-7-8-16(19-2)17(10-12)20-3/h4,6-8,10-11,13-15,18H,5,9H2,1-3H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 273.38 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 61174689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).