1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine

C13H21N — CID 68777182

IUPAC1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine
SMILESC=CC1(NCCCCC)C=CC=CC1
InChIInChI=1S/C13H21N/c1-3-5-9-12-14-13(4-2)10-7-6-8-11-13/h4,6-8,10,14H,2-3,5,9,11-12H2,1H3
InChIKeyJDNUEIBWFRQQGJ-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.21
Rot. Bonds6

About 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine

1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine (PubChem CID 68777182) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine
PubChem CID68777182
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine
SMILESC=CC1(NCCCCC)C=CC=CC1
InChIInChI=1S/C13H21N/c1-3-5-9-12-14-13(4-2)10-7-6-8-11-13/h4,6-8,10,14H,2-3,5,9,11-12H2,1H3
InChIKeyJDNUEIBWFRQQGJ-UHFFFAOYSA-N
XLogP3.21
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-(E,E)-2-(1,3-pentadienyl)piperidine
CID 139585096
2,6-Diallyl-4-vinyl-1,2,3,6-tetrahydro-pyridine
CID 3143282
(4E)-4-methyl-3-methylidene-N-[1-(6-propylcyclohexa-1,5-dien-1-yl)ethenyl]hepta-4,6-dien-1-amine
CID 134223126
(1S)-N-methyl-1-(2-methylcyclohexa-1,5-dien-1-yl)ethanamine
CID 163676331
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-3-yl]piperidin-4-amine
CID 88582935
9,9-Diethyl-4-fluoro-1,2,7,8-tetrahydroazonine
CID 123243497
4-fluoro-1-methyl-N-propylcyclohexa-2,4-dien-1-amine
CID 143108220
(5Z)-N-ethyl-7-fluoro-2-methyl-4-methylideneocta-5,7-dien-2-amine
CID 143966232
(5E)-N-tert-butyl-4-ethyl-4-fluoro-7-methylocta-5,7-dien-1-amine
CID 155238128
(2S,6S)-6-(2-methylpropyl)-2-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 10866958
(2S,6S)-6-Butyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine
CID 21606382
Pyridine, 2-butyl-1,2,5,6-tetrahydro-
CID 55286440

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine?
The IUPAC name of 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine (CID 68777182) is 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine?
The canonical SMILES for 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine is C=CC1(NCCCCC)C=CC=CC1.
What is the InChIKey of 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine?
The InChIKey is JDNUEIBWFRQQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-5-9-12-14-13(4-2)10-7-6-8-11-13/h4,6-8,10,14H,2-3,5,9,11-12H2,1H3.
What are the key properties of 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine?
1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine has a molecular weight of 191.32 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-N-pentylcyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 68777182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).