N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine

C20H21N — CID 45038746

IUPACN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/i1D3
InChIKeyJURKNVYFZMSNLP-FIBGUPNXSA-N
MW278.41 g/mol
LogP4.55
Rot. Bonds4

About N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine

N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine (PubChem CID 45038746) has the molecular formula C20H21N and a molecular weight of 278.41 g/mol. Its IUPAC name is N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine
PubChem CID45038746
Molecular FormulaC20H21N
Molecular Weight278.41 g/mol
Exact Mass278.19
IUPAC NameN-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(C)CCC=C1c2ccccc2C=Cc2ccccc21
InChIInChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/i1D3
InChIKeyJURKNVYFZMSNLP-FIBGUPNXSA-N
XLogP4.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.41
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine?
The IUPAC name of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine (CID 45038746) is N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine?
The canonical SMILES for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine is [2H]C([2H])([2H])N(C)CCC=C1c2ccccc2C=Cc2ccccc21.
What is the InChIKey of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine?
The InChIKey is JURKNVYFZMSNLP-FIBGUPNXSA-N. The full InChI is InChI=1S/C20H21N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-14H,7,15H2,1-2H3/i1D3.
What are the key properties of N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine?
N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine has a molecular weight of 278.41 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenylidene)-N-(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 45038746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).