N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline

C18H21NO — CID 118667236

IUPACN-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C
InChIInChI=1S/C18H21NO/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3/h4-7,9-12,16-17,19H,1,8H2,2-3H3/t16?,17-,18?/m1/s1
InChIKeyFIPKKVCJBHOXQJ-LXPRWKDFSA-N
MW267.37 g/mol
LogP4.09
Rot. Bonds5

About N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline

N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline (PubChem CID 118667236) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
PubChem CID118667236
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC NameN-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
SMILESC=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C
InChIInChI=1S/C18H21NO/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3/h4-7,9-12,16-17,19H,1,8H2,2-3H3/t16?,17-,18?/m1/s1
InChIKeyFIPKKVCJBHOXQJ-LXPRWKDFSA-N
XLogP4.09
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 54.09
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

bis(carbon dioxide);N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline
CID 161106930
bis(carbon dioxide);N-[[(4S)-2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl]-(4-fluorophenyl)methyl]aniline
CID 159125921
dimethyl 1-[(1S)-1-anilino-2-(4-methylphenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 46835082
dimethyl 1-[1-anilino-2-(2-chlorophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400364
dimethyl 1-[1-anilino-2-(4-cyanophenyl)ethyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 153400317
[4-[1-anilino-2-(4-propan-2-yloxyphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157177
[4-[1-anilino-2-(4-cyclopropylphenyl)ethyl]-3-(formyloxymethyl)-7-oxabicyclo[2.2.1]hepta-2,5-dien-2-yl]methyl formate
CID 165157223
methyl 1-(1-anilino-2-phenylethyl)-3-[(6-methyl-3-pyridinyl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 146331043
methyl 1-(1-anilino-2-phenylethyl)-3-[(1-methylsulfonylpiperidin-4-yl)carbamoyl]-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
CID 165157268
N-[1-(1-methylpyrrol-2-yl)but-3-enyl]aniline
CID 146162712
4-anilinohept-6-en-1-ol
CID 11564698
N-[(1R)-1-(2,3-dimethoxyphenyl)but-3-enyl]aniline
CID 7061567

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The IUPAC name of N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline (CID 118667236) is N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline.
What is the SMILES notation for N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The canonical SMILES for N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline is C=CC[C@@H](Nc1ccccc1)C12C=CC(O1)C(C)=C2C.
What is the InChIKey of N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
The InChIKey is FIPKKVCJBHOXQJ-LXPRWKDFSA-N. The full InChI is InChI=1S/C18H21NO/c1-4-8-17(19-15-9-6-5-7-10-15)18-12-11-16(20-18)13(2)14(18)3/h4-7,9-12,16-17,19H,1,8H2,2-3H3/t16?,17-,18?/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline?
N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline has a molecular weight of 267.37 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dimethyl-7-oxabicyclo[2.2.1]hepta-2,5-dien-1-yl)but-3-enyl]aniline is sourced from PubChem (CID 118667236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).