N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine

C21H25N — CID 123627613

IUPACN-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine
SMILESC=C1C=C=CC=C(C2=CC/C(=N/CC(C)CC)CC3=CC32)C1
InChIInChI=1S/C21H25N/c1-4-15(2)14-22-19-9-10-20(21-13-18(21)12-19)17-8-6-5-7-16(3)11-17/h6-8,10,13,15,21H,3-4,9,11-12,14H2,1-2H3/b22-19-
InChIKeyUPUXZIJTFYLDTB-QOCHGBHMSA-N
MW291.44 g/mol
LogP5.35
Rot. Bonds4

About N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine

N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine (PubChem CID 123627613) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine.

Molecular Properties

Compound NameN-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine
PubChem CID123627613
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC NameN-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine
SMILESC=C1C=C=CC=C(C2=CC/C(=N/CC(C)CC)CC3=CC32)C1
InChIInChI=1S/C21H25N/c1-4-15(2)14-22-19-9-10-20(21-13-18(21)12-19)17-8-6-5-7-16(3)11-17/h6-8,10,13,15,21H,3-4,9,11-12,14H2,1-2H3/b22-19-
InChIKeyUPUXZIJTFYLDTB-QOCHGBHMSA-N
XLogP5.35
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5Z,7E)-N-ethyl-8-fluoro-2,4-dimethyl-5-(2-methylbutyl)nona-5,7-dien-3-imine
CID 170260209
4-(2,4-dimethylpentyl)-6-ethyl-7-methyl-3,4-dihydro-2H-azepine
CID 70894676
(1Z)-7-methyl-9-azabicyclo[6.5.0]trideca-1,3,8-triene
CID 90700421
6-(Cyclohepta-1,2,4,6-tetraen-1-ylmethyl)-3-methyl-2-azabicyclo[5.4.1]dodeca-1(12),2,8-triene
CID 90819050
1-Methyl-10-(3-methylpentyl)-3,4,8,9-tetrahydrocycloocta[c]pyridine
CID 91269631
N-butan-2-yl-10-(3-cyclohepta-2,4-dien-1-ylbut-3-en-2-ylidene)hexadec-3-en-8-imine
CID 123212759
8-methyl-9-(5-methyl-3-prop-2-enylcycloocta-1,3-dien-1-yl)-N-propylnon-7-en-2-imine
CID 123223023
4-(Cyclopentylmethyl)-10-ethyl-3-azabicyclo[5.4.1]dodeca-3,5,7,10-tetraene
CID 123304381
4-[3-(2-but-2-enylidenecycloheptyl)prop-1-en-2-yl]-2-prop-1-en-2-yl-3H-azepine
CID 123346363
(E)-3,5-dimethyl-N-propylundec-2-en-4-imine
CID 123347173
(8E)-10-ethyl-4-methyl-8-pentylidene-6-azatricyclo[9.4.1.02,7]hexadeca-6,11(16),12-triene
CID 123501414
4-(3-cyclohepta-1,6-dien-1-ylpropyl)-N-methylcyclohex-2-en-1-imine
CID 123586387

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine?
The IUPAC name of N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine (CID 123627613) is N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine.
What is the SMILES notation for N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine?
The canonical SMILES for N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine is C=C1C=C=CC=C(C2=CC/C(=N/CC(C)CC)CC3=CC32)C1.
What is the InChIKey of N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine?
The InChIKey is UPUXZIJTFYLDTB-QOCHGBHMSA-N. The full InChI is InChI=1S/C21H25N/c1-4-15(2)14-22-19-9-10-20(21-13-18(21)12-19)17-8-6-5-7-16(3)11-17/h6-8,10,13,15,21H,3-4,9,11-12,14H2,1-2H3/b22-19-.
What are the key properties of N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine?
N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine has a molecular weight of 291.44 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-6-(6-methylidenecyclohepta-1,3,4-trien-1-yl)bicyclo[5.1.0]octa-1(8),5-dien-3-imine is sourced from PubChem (CID 123627613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).