N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine

C21H35N — CID 91502239

IUPACN-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine
SMILESC=C(C1=C(C)CC=C=C(C)CCC1CC)N(C)CCCCC
InChIInChI=1S/C21H35N/c1-7-9-10-16-22(6)19(5)21-18(4)13-11-12-17(3)14-15-20(21)8-2/h11,20H,5,7-10,13-16H2,1-4,6H3
InChIKeyDWFIFNPRWAEKHM-UHFFFAOYSA-N
MW301.52 g/mol
LogP6.25
Rot. Bonds7

About N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine

N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine (PubChem CID 91502239) has the molecular formula C21H35N and a molecular weight of 301.52 g/mol. Its IUPAC name is N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine
PubChem CID91502239
Molecular FormulaC21H35N
Molecular Weight301.52 g/mol
Exact Mass301.28
IUPAC NameN-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine
SMILESC=C(C1=C(C)CC=C=C(C)CCC1CC)N(C)CCCCC
InChIInChI=1S/C21H35N/c1-7-9-10-16-22(6)19(5)21-18(4)13-11-12-17(3)14-15-20(21)8-2/h11,20H,5,7-10,13-16H2,1-4,6H3
InChIKeyDWFIFNPRWAEKHM-UHFFFAOYSA-N
XLogP6.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.52
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-N-[(5,6-difluorocyclohexa-1,5-dien-1-yl)methyl]-4,5-dimethyl-N-propan-2-yl-3-prop-1-en-2-ylnona-1,3-dien-2-amine
CID 130242943
(3Z)-3-ethyl-N-[(2E,4Z)-5-[(E)-3-fluorobut-2-en-2-yl]nona-2,4-dienyl]-N,4,5-trimethyldeca-1,3-dien-2-amine
CID 130243094
(3Z,6Z)-N-ethyl-4-fluoro-6-methyl-N-[(4-methylcyclohexa-2,4-dien-1-yl)methyl]-5-methylidene-3-(3-methyl-2-prop-1-en-2-ylpentyl)octa-1,3,6-trien-2-amine
CID 132123939
(6E)-6-[(E,2E)-3-ethyl-2-ethylidene-4-methylhex-3-enylidene]-1-[(4-fluoro-4-methylcyclohexyl)methyl]-4-methyl-5-methylidene-2H-pyridine
CID 135295121
(3Z)-N-ethyl-3-[(E)-2-(4-fluorocyclohex-3-en-1-yl)prop-1-enyl]-4-methyl-N-propylhexa-1,3-dien-2-amine
CID 166689100
(3Z)-N-[(Z)-2-(1-fluoroethenyl)but-2-enyl]-N,4,5-trimethyl-3-prop-1-en-2-yldeca-1,3-dien-2-amine
CID 166907484
N-butyl-N-[2-[4,5-di(pentan-3-yl)cyclopenta-1,4-dien-1-yl]ethyl]butan-1-amine
CID 23295272
4-propan-2-yl-1-(4-propan-2-ylcyclohexa-1,3-dien-1-yl)-3,6-dihydro-2H-pyridine
CID 57613172
(Z)-N-butyl-3-(4-methylcyclohex-3-en-1-yl)-N-prop-1-en-2-ylbut-2-en-1-amine
CID 68302186
(E)-N-butyl-N-(1-cyclopropylethenyl)-3-(4-methylcyclohex-3-en-1-yl)but-2-en-1-amine
CID 68302251
(Z)-3-(4-methylcyclohex-3-en-1-yl)-N-prop-1-en-2-yl-N-propylbut-2-en-1-amine
CID 68302269
(E)-N-butyl-3-(4-methylcyclohex-3-en-1-yl)-N-prop-1-en-2-ylbut-2-en-1-amine
CID 68302334

Frequently Asked Questions

What is the IUPAC name of N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine?
The IUPAC name of N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine (CID 91502239) is N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine.
What is the SMILES notation for N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine?
The canonical SMILES for N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine is C=C(C1=C(C)CC=C=C(C)CCC1CC)N(C)CCCCC.
What is the InChIKey of N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine?
The InChIKey is DWFIFNPRWAEKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N/c1-7-9-10-16-22(6)19(5)21-18(4)13-11-12-17(3)14-15-20(21)8-2/h11,20H,5,7-10,13-16H2,1-4,6H3.
What are the key properties of N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine?
N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine has a molecular weight of 301.52 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(9-ethyl-2,6-dimethylcyclonona-1,4,5-trien-1-yl)ethenyl]-N-methylpentan-1-amine is sourced from PubChem (CID 91502239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).