N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine

C22H39NO — CID 138519709

IUPACN-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1C=CC(N(CCC(C)CCC=C(C)C)CC(C)(C)C)=CC1
InChIInChI=1S/C22H39NO/c1-18(2)9-8-10-19(3)15-16-23(17-22(4,5)6)20-11-13-21(24-7)14-12-20/h9,11-13,19,21H,8,10,14-17H2,1-7H3
InChIKeyNAAWHPPPHNSULM-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.97
Rot. Bonds9

About N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine

N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine (PubChem CID 138519709) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine
PubChem CID138519709
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC NameN-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine
SMILESCOC1C=CC(N(CCC(C)CCC=C(C)C)CC(C)(C)C)=CC1
InChIInChI=1S/C22H39NO/c1-18(2)9-8-10-19(3)15-16-23(17-22(4,5)6)20-11-13-21(24-7)14-12-20/h9,11-13,19,21H,8,10,14-17H2,1-7H3
InChIKeyNAAWHPPPHNSULM-UHFFFAOYSA-N
XLogP5.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine with MolForge

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Launch Full Analysis

Related Compounds

4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine
CID 70790884
1-(3-Methoxy-4-methylcyclohexa-1,5-dien-1-yl)-4-methylpiperidine
CID 71286534
3-Methoxy-6-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-2,3,4b,5,6,8a-hexahydrocarbazole
CID 134224989
(8E)-N-ethenyl-N-ethyl-9-methoxy-2,4,6-trimethylundeca-2,8,10-trien-3-amine
CID 134340796
N-hexyl-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexan-1-amine
CID 138518670
N-(3,7-dimethyloct-6-enyl)-4-methoxy-N-octylcyclohexa-1,5-dien-1-amine
CID 138518681
(2E,4Z)-N-hexyl-6-iodo-6-methoxy-N-[(4-methoxycyclohexa-1,5-dien-1-yl)methyl]hexa-2,4-dien-3-amine
CID 138519088
N-(cyclohexylmethyl)-4-methoxy-N-(2-methylpropyl)cyclohexa-1,5-dien-1-amine
CID 138519182
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-N-nonan-2-ylcyclohexa-1,5-dien-1-amine
CID 138519271
2-[3,7-Dimethyloct-6-enyl-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)amino]ethanol
CID 138519690
(2E)-N-heptyl-N-[(2E,4Z)-6-methoxyhepta-2,4-dien-3-yl]-2-methylhepta-2,6-dien-1-amine
CID 142550059
4-methoxy-N-[(2E)-5-methylhepta-2,6-dienyl]-N-octylcyclohexa-1,5-dien-1-amine
CID 142550090

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine?
The IUPAC name of N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine (CID 138519709) is N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine is COC1C=CC(N(CCC(C)CCC=C(C)C)CC(C)(C)C)=CC1.
What is the InChIKey of N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine?
The InChIKey is NAAWHPPPHNSULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-18(2)9-8-10-19(3)15-16-23(17-22(4,5)6)20-11-13-21(24-7)14-12-20/h9,11-13,19,21H,8,10,14-17H2,1-7H3.
What are the key properties of N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine?
N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine has a molecular weight of 333.56 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,7-dimethyloct-6-enyl)-N-(2,2-dimethylpropyl)-4-methoxycyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 138519709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).