8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine

C21H33N — CID 123801675

IUPAC8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine
SMILESC#CC(CC(CC=C(C)C)NCC(C)C)C1=CCC(C)C=C1
InChIInChI=1S/C21H33N/c1-7-19(20-11-9-18(6)10-12-20)14-21(13-8-16(2)3)22-15-17(4)5/h1,8-9,11-12,17-19,21-22H,10,13-15H2,2-6H3
InChIKeyUFLSZBHKBYHLSW-UHFFFAOYSA-N
MW299.50 g/mol
LogP5.12
Rot. Bonds8

About 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine

8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine (PubChem CID 123801675) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine.

Molecular Properties

Compound Name8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine
PubChem CID123801675
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine
SMILESC#CC(CC(CC=C(C)C)NCC(C)C)C1=CCC(C)C=C1
InChIInChI=1S/C21H33N/c1-7-19(20-11-9-18(6)10-12-20)14-21(13-8-16(2)3)22-15-17(4)5/h1,8-9,11-12,17-19,21-22H,10,13-15H2,2-6H3
InChIKeyUFLSZBHKBYHLSW-UHFFFAOYSA-N
XLogP5.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3Z,10Z,12E)-8-ethyl-6-ethynyl-12-fluoro-N-methyltetradeca-3,10,12-trien-5-amine
CID 129209425
(4Z,6Z)-N-[5-(3-fluorocyclohexa-1,3-dien-1-yl)pent-1-yn-3-yl]deca-4,6,9-trien-1-amine
CID 139308109
(3S,5S,7Z,9E)-1-N-ethyl-9-fluoro-5-methyl-6-methylidene-3-N-propan-2-ylundeca-7,9-diene-1,3-diamine
CID 169644117
2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940470
(6S)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 50940473
N-[3-(2-ethenylcyclohexen-1-yl)butyl]-4-methylcyclohex-2-en-1-amine
CID 68252292
2-[(Z)-but-1-enyl]-4,5-bis(ethenyl)-6-[(Z)-prop-1-enyl]-1,2,3,4-tetrahydropyridine
CID 68363326
(6R)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 69669097
2-methyl-N-[(5-methylidenecyclohex-3-en-1-yl)methyl]propan-2-amine
CID 70658277
4-methyl-1-N-[(4E)-4-propylhepta-4,6-dienyl]pentane-1,2-diamine
CID 88544423
(3R)-N-[[(3E)-3-[(Z)-but-2-enylidene]cyclohexyl]methyl]-2,4-dimethylpent-1-en-3-amine
CID 88588511
4-butan-2-yl-N-[(4Z)-5-methylhepta-4,6-dien-2-yl]cyclohexa-1,3-dien-1-amine
CID 88957650

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine?
The IUPAC name of 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine (CID 123801675) is 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine.
What is the SMILES notation for 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine?
The canonical SMILES for 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine is C#CC(CC(CC=C(C)C)NCC(C)C)C1=CCC(C)C=C1.
What is the InChIKey of 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine?
The InChIKey is UFLSZBHKBYHLSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N/c1-7-19(20-11-9-18(6)10-12-20)14-21(13-8-16(2)3)22-15-17(4)5/h1,8-9,11-12,17-19,21-22H,10,13-15H2,2-6H3.
What are the key properties of 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine?
8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine has a molecular weight of 299.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)non-7-en-1-yn-5-amine is sourced from PubChem (CID 123801675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).