8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

C20H31N — CID 138601617

IUPAC8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC1(C2CCCCCCCCCC2)Cc2ccc(N)cc21
InChIInChI=1S/C20H31N/c1-20(15-16-12-13-18(21)14-19(16)20)17-10-8-6-4-2-3-5-7-9-11-17/h12-14,17H,2-11,15,21H2,1H3
InChIKeyXLEYEMNSBHIYHW-UHFFFAOYSA-N
MW285.48 g/mol
LogP5.61
Rot. Bonds1

About 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine

8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (PubChem CID 138601617) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.

Molecular Properties

Compound Name8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
PubChem CID138601617
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine
SMILESCC1(C2CCCCCCCCCC2)Cc2ccc(N)cc21
InChIInChI=1S/C20H31N/c1-20(15-16-12-13-18(21)14-19(16)20)17-10-8-6-4-2-3-5-7-9-11-17/h12-14,17H,2-11,15,21H2,1H3
InChIKeyXLEYEMNSBHIYHW-UHFFFAOYSA-N
XLogP5.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-8-cyclohexyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 146324496
1-(6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthren-1-yl)ethanone
CID 142474567
2-(1-cyclohexylethyl)-1,3-dihydroisoindol-5-amine
CID 62405782
4-cycloheptyl-3-cyclooctylaniline
CID 170224279
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 146242357
[4-[5-[4-(4-aminophenoxy)benzoyl]-1,3-dicyclohexyl-3-methyl-2H-inden-1-yl]phenyl]-[4-(4-aminophenoxy)phenyl]methanone
CID 100946025
methyl 6-amino-4a-methyl-2,3,4,9,10,10a-hexahydro-1H-phenanthrene-1-carboxylate
CID 146256432
(8R)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 57293578
3,3-dimethyl-1H-2-benzofuran-5-amine
CID 143173521
1,8-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-4,12-diamine
CID 102196246
(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-amine
CID 23315065
(1R,9R,13R)-1,13-dimethyl-10-[[(2S)-oxolan-2-yl]methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-amine
CID 10990244

Frequently Asked Questions

What is the IUPAC name of 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The IUPAC name of 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine (CID 138601617) is 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine.
What is the SMILES notation for 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The canonical SMILES for 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is CC1(C2CCCCCCCCCC2)Cc2ccc(N)cc21.
What is the InChIKey of 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
The InChIKey is XLEYEMNSBHIYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-20(15-16-12-13-18(21)14-19(16)20)17-10-8-6-4-2-3-5-7-9-11-17/h12-14,17H,2-11,15,21H2,1H3.
What are the key properties of 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine?
8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine has a molecular weight of 285.48 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cycloundecyl-8-methylbicyclo[4.2.0]octa-1(6),2,4-trien-3-amine is sourced from PubChem (CID 138601617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).