N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine

C22H34N2 — CID 91603119

IUPACN-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine
SMILESCCC(C)(C)CC(C)(C)N(C)C1=CCC/C=N\C2=CCC=CC=C21
InChIInChI=1S/C22H34N2/c1-7-21(2,3)17-22(4,5)24(6)20-15-11-12-16-23-19-14-10-8-9-13-18(19)20/h8-9,13-16H,7,10-12,17H2,1-6H3/b20-15?,23-16-
InChIKeyPUWXFQWTHWBVEQ-HYEFWMHDSA-N
MW326.53 g/mol
LogP6.04
Rot. Bonds5

About N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine

N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine (PubChem CID 91603119) has the molecular formula C22H34N2 and a molecular weight of 326.53 g/mol. Its IUPAC name is N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine.

Molecular Properties

Compound NameN-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine
PubChem CID91603119
Molecular FormulaC22H34N2
Molecular Weight326.53 g/mol
Exact Mass326.27
IUPAC NameN-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine
SMILESCCC(C)(C)CC(C)(C)N(C)C1=CCC/C=N\C2=CCC=CC=C21
InChIInChI=1S/C22H34N2/c1-7-21(2,3)17-22(4,5)24(6)20-15-11-12-16-23-19-14-10-8-9-13-18(19)20/h8-9,13-16H,7,10-12,17H2,1-6H3/b20-15?,23-16-
InChIKeyPUWXFQWTHWBVEQ-HYEFWMHDSA-N
XLogP6.04
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.53
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine with MolForge

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Related Compounds

N-[(3Z)-5-tert-butyl-7,7-dimethylocta-1,3-dien-4-yl]ethanimine;N'-[3-(dimethylamino)propyl]-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 144768984
(5E)-1-[3-(cyclooctatetraenyl)propyl]-5-ethylidene-2,3,3-trimethyl-4-methylidenepyrrol-1-ium;methane
CID 145614242
N,N-diethyl-4-[[(2Z)-2-ethylidene-4,4-dimethylpentyl]iminomethyl]cyclohexa-1,3-dien-1-amine
CID 163488920
5-ethenyl-1-hexyl-2,3,3-trimethyl-4-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrrol-1-ium
CID 171840854

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine?
The IUPAC name of N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine (CID 91603119) is N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine.
What is the SMILES notation for N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine?
The canonical SMILES for N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine is CCC(C)(C)CC(C)(C)N(C)C1=CCC/C=N\C2=CCC=CC=C21.
What is the InChIKey of N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine?
The InChIKey is PUWXFQWTHWBVEQ-HYEFWMHDSA-N. The full InChI is InChI=1S/C22H34N2/c1-7-21(2,3)17-22(4,5)24(6)20-15-11-12-16-23-19-14-10-8-9-13-18(19)20/h8-9,13-16H,7,10-12,17H2,1-6H3/b20-15?,23-16-.
What are the key properties of N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine?
N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine has a molecular weight of 326.53 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(2,4,4-trimethylhexan-2-yl)-2-azabicyclo[6.5.0]trideca-1(13),2,6,8,10-pentaen-7-amine is sourced from PubChem (CID 91603119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).