N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine

C21H37N — CID 91314281

IUPACN-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine
SMILESCC=CCCCC1=CCC(CC(CC)CCNCC)CC=C1
InChIInChI=1S/C21H37N/c1-4-7-8-9-11-20-12-10-13-21(15-14-20)18-19(5-2)16-17-22-6-3/h4,7,10,12,14,19,21-22H,5-6,8-9,11,13,15-18H2,1-3H3
InChIKeyMGFIDDSPCLLCIO-UHFFFAOYSA-N
MW303.53 g/mol
LogP6.04
Rot. Bonds11

About N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine

N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine (PubChem CID 91314281) has the molecular formula C21H37N and a molecular weight of 303.53 g/mol. Its IUPAC name is N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine
PubChem CID91314281
Molecular FormulaC21H37N
Molecular Weight303.53 g/mol
Exact Mass303.29
IUPAC NameN-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine
SMILESCC=CCCCC1=CCC(CC(CC)CCNCC)CC=C1
InChIInChI=1S/C21H37N/c1-4-7-8-9-11-20-12-10-13-21(15-14-20)18-19(5-2)16-17-22-6-3/h4,7,10,12,14,19,21-22H,5-6,8-9,11,13,15-18H2,1-3H3
InChIKeyMGFIDDSPCLLCIO-UHFFFAOYSA-N
XLogP6.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.53
LogP ≤ 56.04
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

(3,7,11-Trimethyl-dodeca-2,6,10-trienyl)-(2,6,10-trimethyl-undeca-5,9-dienyl)-amine
CID 10431909
(4R,6Z,8E)-6-ethyl-8-fluoro-4-methyl-N-[(4Z,6Z)-6-methyl-3-methylideneocta-4,6-dien-2-yl]undeca-1,6,8,10-tetraen-2-amine
CID 88997990
3-ethyl-6-fluoro-N-[(4-methylcyclohexa-1,3-dien-1-yl)methyl]hept-4-en-1-amine
CID 123272222
3-(5-Fluorocyclohepta-1,4,6-trien-1-yl)azepane
CID 123319465
(6E,8Z)-9-[(Z)-1,2-difluoroethenyl]-N-ethyl-4,4,6-trimethyltrideca-6,8-dien-1-amine
CID 130242904
7,9-difluoro-N,4-dimethyl-6-methylideneundeca-7,10-dien-1-amine
CID 130243324
N-butyl-4-[(6E,8E)-9-fluoro-5,6-dimethylundeca-6,8-dien-2-yl]cycloheptan-1-amine
CID 130256882
N-[2-[2-(2-ethylpentyl)-5-fluorocyclohepta-2,4-dien-1-yl]ethyl]propan-2-amine
CID 130371419
(4R)-4-[(1E,3E,6Z)-4-fluorocycloocta-1,3,6-trien-1-yl]-N-methylhexan-1-amine
CID 134365657
4-[(1E,3E,5Z)-4-fluorohepta-1,3,5-trienyl]azepane
CID 134365826
(7E)-6-ethyl-8-[(1E,4E)-3-ethyl-5-methylocta-1,4-dienyl]-7-(1-fluoroethenyl)-1,2,3,4,5,6-hexahydroazocine
CID 139423605
(Z)-N'-ethyl-2-[(3Z)-3-fluoro-8-methylundeca-1,3-dien-4-yl]-N-methylprop-1-ene-1,3-diamine
CID 139439665

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine?
The IUPAC name of N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine (CID 91314281) is N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine.
What is the SMILES notation for N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine?
The canonical SMILES for N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine is CC=CCCCC1=CCC(CC(CC)CCNCC)CC=C1.
What is the InChIKey of N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine?
The InChIKey is MGFIDDSPCLLCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N/c1-4-7-8-9-11-20-12-10-13-21(15-14-20)18-19(5-2)16-17-22-6-3/h4,7,10,12,14,19,21-22H,5-6,8-9,11,13,15-18H2,1-3H3.
What are the key properties of N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine?
N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine has a molecular weight of 303.53 g/mol, XLogP of 6.04, 11 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[(4-hex-4-enylcyclohepta-3,5-dien-1-yl)methyl]pentan-1-amine is sourced from PubChem (CID 91314281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).