3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane

C27H39FN2O2 — CID 142906646

IUPAC3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane
SMILESCC.CCC1=C(/C=C\CN)C(Cc2cccc(NC)c2)c2ccc(F)cc2CC1.COO
InChIInChI=1S/C24H29FN2.C2H6.CH4O2/c1-3-18-9-10-19-16-20(25)11-12-23(19)24(22(18)8-5-13-26)15-17-6-4-7-21(14-17)27-2;1-2;1-3-2/h4-8,11-12,14,16,24,27H,3,9-10,13,15,26H2,1-2H3;1-2H3;2H,1H3/b8-5-;;
InChIKeyCGUPHXZBJLGOIS-XTKZWJJBSA-N
MW442.62 g/mol
LogP6.49
Rot. Bonds6

About 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane

3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane (PubChem CID 142906646) has the molecular formula C27H39FN2O2 and a molecular weight of 442.62 g/mol. Its IUPAC name is 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane.

Molecular Properties

Compound Name3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane
PubChem CID142906646
Molecular FormulaC27H39FN2O2
Molecular Weight442.62 g/mol
Exact Mass442.30
IUPAC Name3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane
SMILESCC.CCC1=C(/C=C\CN)C(Cc2cccc(NC)c2)c2ccc(F)cc2CC1.COO
InChIInChI=1S/C24H29FN2.C2H6.CH4O2/c1-3-18-9-10-19-16-20(25)11-12-23(19)24(22(18)8-5-13-26)15-17-6-4-7-21(14-17)27-2;1-2;1-3-2/h4-8,11-12,14,16,24,27H,3,9-10,13,15,26H2,1-2H3;1-2H3;2H,1H3/b8-5-;;
InChIKeyCGUPHXZBJLGOIS-XTKZWJJBSA-N
XLogP6.49
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane with MolForge

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Launch Full Analysis

Related Compounds

N-[3-[(6-fluoro-13-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)methyl]phenyl]methanesulfonamide
CID 70999185
5-fluoro-N-[3-(methoxymethyl)phenyl]-2,3-dihydro-1H-inden-1-amine
CID 115918170
N-methyl-3-(oxan-4-ylmethyl)aniline
CID 116925951
1-(6-fluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)butan-2-amine
CID 83985139
N-(3-ethylphenyl)-6-fluoro-2-methyl-3,4-dihydro-2H-quinoline-1-carbothioamide
CID 71821626
3-(6,13-difluoro-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl)-N-methylpropan-1-amine
CID 83985427
3-[(cyclobutylmethylamino)methyl]-N-methylaniline
CID 115212230
N-methyl-3-[(1-methylpiperidin-3-yl)methyl]aniline
CID 116925958
3-[[(4-fluorophenyl)methyl-methylamino]methyl]-N-methylaniline
CID 115212239
6-fluoro-N,2-dimethyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83907576
3-(aminomethyl)-N-methylaniline;ethane;molecular hydrogen
CID 144618265
O-[[3-(methylamino)phenyl]methyl]hydroxylamine
CID 143975046

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane?
The IUPAC name of 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane (CID 142906646) is 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane.
What is the SMILES notation for 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane?
The canonical SMILES for 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane is CC.CCC1=C(/C=C\CN)C(Cc2cccc(NC)c2)c2ccc(F)cc2CC1.COO.
What is the InChIKey of 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane?
The InChIKey is CGUPHXZBJLGOIS-XTKZWJJBSA-N. The full InChI is InChI=1S/C24H29FN2.C2H6.CH4O2/c1-3-18-9-10-19-16-20(25)11-12-23(19)24(22(18)8-5-13-26)15-17-6-4-7-21(14-17)27-2;1-2;1-3-2/h4-8,11-12,14,16,24,27H,3,9-10,13,15,26H2,1-2H3;1-2H3;2H,1H3/b8-5-;;.
What are the key properties of 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane?
3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane has a molecular weight of 442.62 g/mol, XLogP of 6.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[(Z)-3-aminoprop-1-enyl]-7-ethyl-2-fluoro-8,9-dihydro-5H-benzo[7]annulen-5-yl]methyl]-N-methylaniline;ethane;hydroperoxymethane is sourced from PubChem (CID 142906646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).