N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine

C13H19N — CID 123621954

IUPACN-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine
SMILESCCC1=CC(/N=C(\C)CC)=CC=CC1
InChIInChI=1S/C13H19N/c1-4-11(3)14-13-9-7-6-8-12(5-2)10-13/h6-7,9-10H,4-5,8H2,1-3H3/b14-11+
InChIKeyHXULUTHWTUWUIT-SDNWHVSQSA-N
MW189.30 g/mol
LogP4.04
Rot. Bonds3

About N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine

N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine (PubChem CID 123621954) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine.

Molecular Properties

Compound NameN-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine
PubChem CID123621954
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC NameN-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine
SMILESCCC1=CC(/N=C(\C)CC)=CC=CC1
InChIInChI=1S/C13H19N/c1-4-11(3)14-13-9-7-6-8-12(5-2)10-13/h6-7,9-10H,4-5,8H2,1-3H3/b14-11+
InChIKeyHXULUTHWTUWUIT-SDNWHVSQSA-N
XLogP4.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,7-dimethyl-3H-azepine
CID 21672375
N-(5-fluoro-3,6-dimethylnona-1,3,5-trien-2-yl)propan-2-imine
CID 123669970
2-ethyl-5,7-difluoro-3-methyl-8H-cyclohepta[b]pyridine
CID 144450124
N-[(2Z,6E,8E)-8-fluoro-6-methylundeca-2,6,8,10-tetraen-3-yl]propan-2-imine
CID 156544831
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-5-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040457
2,5-dimethyl-3H-azepine
CID 11819081
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
CID 142507841
1-(3-fluoro-5-methylcyclohepta-1,3,6-trien-1-yl)-N-[(Z)-4-methylidenehex-2-en-3-yl]ethanimine
CID 143722000
N-[(3Z,6E,8Z)-7-fluoro-8-methyl-5-methylidenedeca-1,3,6,8-tetraen-4-yl]propan-2-imine
CID 143736303
N-[(2E,4E,6E)-1,1,1-trifluoro-2,6-dimethyldeca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345353
N-[(2E,4E,6E)-6-methyl-3-(trifluoromethyl)deca-2,4,6-trien-5-yl]pentan-2-imine
CID 153345807
(4E,6Z)-N-[(Z)-but-2-en-2-yl]-4-fluoro-6-methylocta-4,6-dien-3-imine
CID 177040437

Frequently Asked Questions

What is the IUPAC name of N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine?
The IUPAC name of N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine (CID 123621954) is N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine.
What is the SMILES notation for N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine?
The canonical SMILES for N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine is CCC1=CC(/N=C(\C)CC)=CC=CC1.
What is the InChIKey of N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine?
The InChIKey is HXULUTHWTUWUIT-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H19N/c1-4-11(3)14-13-9-7-6-8-12(5-2)10-13/h6-7,9-10H,4-5,8H2,1-3H3/b14-11+.
What are the key properties of N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine?
N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine has a molecular weight of 189.30 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethylcyclohepta-1,3,6-trien-1-yl)butan-2-imine is sourced from PubChem (CID 123621954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).