5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine

C29H52N4 — CID 141237856

IUPAC5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC1=CC(CC2=CC(CC)(NC(C)CC)C(NC(C)CC)C(CC)=C2)=CC(N)(CC)C1N
InChIInChI=1S/C29H52N4/c1-9-20(7)32-27-25(12-4)17-23(19-29(27,14-6)33-21(8)10-2)15-22-16-24(11-3)26(30)28(31,13-5)18-22/h16-21,26-27,32-33H,9-15,30-31H2,1-8H3
InChIKeyOVYVXWHPNLEURP-UHFFFAOYSA-N
MW456.76 g/mol
LogP5.66
Rot. Bonds12

About 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine

5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine (PubChem CID 141237856) has the molecular formula C29H52N4 and a molecular weight of 456.76 g/mol. Its IUPAC name is 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine
PubChem CID141237856
Molecular FormulaC29H52N4
Molecular Weight456.76 g/mol
Exact Mass456.42
IUPAC Name5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine
SMILESCCC1=CC(CC2=CC(CC)(NC(C)CC)C(NC(C)CC)C(CC)=C2)=CC(N)(CC)C1N
InChIInChI=1S/C29H52N4/c1-9-20(7)32-27-25(12-4)17-23(19-29(27,14-6)33-21(8)10-2)15-22-16-24(11-3)26(30)28(31,13-5)18-22/h16-21,26-27,32-33H,9-15,30-31H2,1-8H3
InChIKeyOVYVXWHPNLEURP-UHFFFAOYSA-N
XLogP5.66
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine with MolForge

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Related Compounds

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CID 90126499
N-[[1-(dimethylamino)cyclohexyl]methyl]-6-fluorocyclohexa-2,4-dien-1-amine
CID 175318574
4-[(2S,6S)-2,6-bis(2-methylprop-2-en-1-yl)-1,2,3,6-tetrahydropyridin-4-yl]hepta-1,6-dien-4-amine
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N'-[2-[2-[1,5-bis(4-propan-2-ylcyclohexen-1-yl)pentan-3-ylamino]ethylamino]ethyl]ethane-1,2-diamine
CID 21396683
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
1-N,2-N-bis(3-methylcyclohex-2-en-1-yl)propane-1,2-diamine
CID 66814125
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohexa-1,3-dien-1-yl)methyl]pentane-1,2-diamine
CID 67990663
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methylpentane-1,2-diamine
CID 67990664
(6R)-2-methyl-6-(4-methylcyclohexa-1,5-dien-1-yl)-N-(2-methylpropyl)hept-2-en-4-amine
CID 69669097
1-N-(3-cyclohexa-1,3-dien-1-ylpropyl)-4-methyl-2-N-[(4-propan-2-ylcyclohex-3-en-1-yl)methyl]pentane-1,2-diamine
CID 70993795

Frequently Asked Questions

What is the IUPAC name of 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine (CID 141237856) is 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine is CCC1=CC(CC2=CC(CC)(NC(C)CC)C(NC(C)CC)C(CC)=C2)=CC(N)(CC)C1N.
What is the InChIKey of 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine?
The InChIKey is OVYVXWHPNLEURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4/c1-9-20(7)32-27-25(12-4)17-23(19-29(27,14-6)33-21(8)10-2)15-22-16-24(11-3)26(30)28(31,13-5)18-22/h16-21,26-27,32-33H,9-15,30-31H2,1-8H3.
What are the key properties of 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine?
5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine has a molecular weight of 456.76 g/mol, XLogP of 5.66, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,4-bis(butan-2-ylamino)-3,5-diethylcyclohexa-1,5-dien-1-yl]methyl]-1,3-diethylcyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 141237856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).