N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine

C21H19N — CID 142889569

IUPACN-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine
SMILESC#CCN(C)C(=C)C1=Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C21H19N/c1-4-13-22(3)16(2)21-15-18-10-6-5-9-17(18)14-19-11-7-8-12-20(19)21/h1,5-12,15H,2,13-14H2,3H3
InChIKeyUNQRHYVCJJZVIL-UHFFFAOYSA-N
MW285.39 g/mol
LogP4.21
Rot. Bonds3

About N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine

N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine (PubChem CID 142889569) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine
PubChem CID142889569
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC NameN-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine
SMILESC#CCN(C)C(=C)C1=Cc2ccccc2Cc2ccccc21
InChIInChI=1S/C21H19N/c1-4-13-22(3)16(2)21-15-18-10-6-5-9-17(18)14-19-11-7-8-12-20(19)21/h1,5-12,15H,2,13-14H2,3H3
InChIKeyUNQRHYVCJJZVIL-UHFFFAOYSA-N
XLogP4.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine?
The IUPAC name of N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine (CID 142889569) is N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine.
What is the SMILES notation for N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine?
The canonical SMILES for N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine is C#CCN(C)C(=C)C1=Cc2ccccc2Cc2ccccc21.
What is the InChIKey of N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine?
The InChIKey is UNQRHYVCJJZVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-4-13-22(3)16(2)21-15-18-10-6-5-9-17(18)14-19-11-7-8-12-20(19)21/h1,5-12,15H,2,13-14H2,3H3.
What are the key properties of N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine?
N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine has a molecular weight of 285.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(9-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)ethenyl]prop-2-yn-1-amine is sourced from PubChem (CID 142889569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).