3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine

C24H41N3 — CID 142376834

IUPAC3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine
SMILESCC.CCCCCC1=CC=C(C(C)(C)C)C=C(N)C1.[H]/N=C1\C=CC=CC1N
InChIInChI=1S/C16H27N.C6H8N2.C2H6/c1-5-6-7-8-13-9-10-14(16(2,3)4)12-15(17)11-13;7-5-3-1-2-4-6(5)8;1-2/h9-10,12H,5-8,11,17H2,1-4H3;1-5,8H,7H2;1-2H3/b;8-6+;
InChIKeyJCFVMNHQSUJTFS-MMVXAHOZSA-N
MW371.61 g/mol
LogP6.20
Rot. Bonds4

About 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine

3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine (PubChem CID 142376834) has the molecular formula C24H41N3 and a molecular weight of 371.61 g/mol. Its IUPAC name is 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine.

Molecular Properties

Compound Name3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine
PubChem CID142376834
Molecular FormulaC24H41N3
Molecular Weight371.61 g/mol
Exact Mass371.33
IUPAC Name3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine
SMILESCC.CCCCCC1=CC=C(C(C)(C)C)C=C(N)C1.[H]/N=C1\C=CC=CC1N
InChIInChI=1S/C16H27N.C6H8N2.C2H6/c1-5-6-7-8-13-9-10-14(16(2,3)4)12-15(17)11-13;7-5-3-1-2-4-6(5)8;1-2/h9-10,12H,5-8,11,17H2,1-4H3;1-5,8H,7H2;1-2H3/b;8-6+;
InChIKeyJCFVMNHQSUJTFS-MMVXAHOZSA-N
XLogP6.20
TPSA75.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.61
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(5,5-diethylheptan-2-yl)-C-methylcarbonimidoyl]cyclohexa-1,5-dien-1-amine
CID 89074096
2-[2-[1-(3,4-Dihydrobenzo[7]annulen-1-yl)prop-1-enylimino]-3-methylbut-3-enyl]cyclohexan-1-amine
CID 91188452
(1S)-6-imino-5-[(5E)-9-methyldeca-1,5,9-trien-2-yl]-3-(2-methylpropyl)cyclohexa-2,4-dien-1-amine
CID 132124209
6-(4-Butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine
CID 138511975
(Z,1E)-1-[(5E)-5-ethylidene-3,6-dimethylpyridazin-4-ylidene]-N-methylpent-2-en-2-amine;octan-3-amine
CID 166548544
2-N-[(3Z,5E)-4,5-dimethyl-2-prop-1-enylidenehepta-3,5-dienyl]-7-N,6,6-trimethyl-5-methylidene-3-prop-2-enyliminonon-1-ene-2,7-diamine
CID 143346740

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine?
The IUPAC name of 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine (CID 142376834) is 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine.
What is the SMILES notation for 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine?
The canonical SMILES for 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine is CC.CCCCCC1=CC=C(C(C)(C)C)C=C(N)C1.[H]/N=C1\C=CC=CC1N.
What is the InChIKey of 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine?
The InChIKey is JCFVMNHQSUJTFS-MMVXAHOZSA-N. The full InChI is InChI=1S/C16H27N.C6H8N2.C2H6/c1-5-6-7-8-13-9-10-14(16(2,3)4)12-15(17)11-13;7-5-3-1-2-4-6(5)8;1-2/h9-10,12H,5-8,11,17H2,1-4H3;1-5,8H,7H2;1-2H3/b;8-6+;.
What are the key properties of 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine?
3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine has a molecular weight of 371.61 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-pentylcyclohepta-1,3,5-trien-1-amine;ethane;6-iminocyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 142376834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).