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

C17H23NO2 — CID 60936556

IUPACN-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOCCOc1cc(C)ccc1NC1CC2CC=CC21
InChIInChI=1S/C17H23NO2/c1-12-6-7-15(17(10-12)20-9-8-19-2)18-16-11-13-4-3-5-14(13)16/h3,5-7,10,13-14,16,18H,4,8-9,11H2,1-2H3
InChIKeyVYQCKQHDGNSKBC-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.40
Rot. Bonds6

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

N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine (PubChem CID 60936556) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine.

Molecular Properties

Compound NameN-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
PubChem CID60936556
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC NameN-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine
SMILESCOCCOc1cc(C)ccc1NC1CC2CC=CC21
InChIInChI=1S/C17H23NO2/c1-12-6-7-15(17(10-12)20-9-8-19-2)18-16-11-13-4-3-5-14(13)16/h3,5-7,10,13-14,16,18H,4,8-9,11H2,1-2H3
InChIKeyVYQCKQHDGNSKBC-UHFFFAOYSA-N
XLogP3.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethoxy)-4-methylphenyl]cycloheptanamine
CID 60934945
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1-azabicyclo[3.2.1]octan-4-amine
CID 105364385
N-[2-(2-methoxyethoxy)-4-methylphenyl]-2-methylthiolan-3-amine
CID 102671001
N-(2,6-dimethylcyclohexyl)-2-(2-methoxyethoxy)-4-methylaniline
CID 63453168
N-(5-bromo-2-methoxyphenyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 54968199
N-[2-(2-methoxyethoxy)-4-methylphenyl]-1,1-dioxothian-4-amine
CID 60934699
N-[2-(2-methoxyethoxy)-4-methylphenyl]oxolan-3-amine
CID 63335368
2-(2-methoxyethoxy)-4-methyl-N-prop-2-ynylaniline
CID 63951891
N-(1-cyclopentylethyl)-2-(2-methoxyethoxy)-4-methylaniline
CID 62633183
2-(cyclopropylmethylamino)-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119726882
2-[[2-(2-methoxyethoxy)-4-methylphenyl]carbamoyl]cyclobutane-1-carboxylic acid
CID 120975087
2-amino-N-[2-(2-methoxyethoxy)-4-methylphenyl]acetamide;hydrochloride
CID 119291233

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The IUPAC name of N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine (CID 60936556) is N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine.
What is the SMILES notation for N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The canonical SMILES for N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine is COCCOc1cc(C)ccc1NC1CC2CC=CC21.
What is the InChIKey of N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine?
The InChIKey is VYQCKQHDGNSKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-12-6-7-15(17(10-12)20-9-8-19-2)18-16-11-13-4-3-5-14(13)16/h3,5-7,10,13-14,16,18H,4,8-9,11H2,1-2H3.
What are the key properties of N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine?
N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine has a molecular weight of 273.38 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxyethoxy)-4-methylphenyl]bicyclo[3.2.0]hept-3-en-6-amine is sourced from PubChem (CID 60936556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).