N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane

C22H31N — CID 117064953

IUPACN,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
SMILESC.C.CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H23N.2CH4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;;/h3-6,8-12H,7,13-15H2,1-2H3;2*1H4
InChIKeyPEUDGTKZNJFGIW-UHFFFAOYSA-N
MW309.50 g/mol
LogP5.44
Rot. Bonds3

About N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane (PubChem CID 117064953) has the molecular formula C22H31N and a molecular weight of 309.50 g/mol. Its IUPAC name is N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane.

Molecular Properties

Compound NameN,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
PubChem CID117064953
Molecular FormulaC22H31N
Molecular Weight309.50 g/mol
Exact Mass309.25
IUPAC NameN,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane
SMILESC.C.CN(C)CCC=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C20H23N.2CH4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;;/h3-6,8-12H,7,13-15H2,1-2H3;2*1H4
InChIKeyPEUDGTKZNJFGIW-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.50
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine chloride
CID 18415560
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;sulfuryl dichloride
CID 19964142
(3Z)-3-(6-bromo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 146488072
(3E)-3-(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
CID 90474628
N-methyl-N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]nitrous amide
CID 165459181
4-aminobenzenesulfonamide;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 70271471
N-benzyl-N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;hydrobromide
CID 10203224
(3Z)-3-(6H-benzo[c][1]benzoselenepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 6857911
(3Z)-N,N-dimethyl-3-(5-methyl-6H-benzo[c][1]benzazepin-11-ylidene)propan-1-amine
CID 10062940
N,N-dimethyl-3-(9-methyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 77390822
phenyl N-[(2Z)-2-[3-(dimethylamino)propylidene]-5-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl]carbamate
CID 89190387
3-amino-2-hydroxybenzoic acid;N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine
CID 68963830

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane?
The IUPAC name of N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane (CID 117064953) is N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane.
What is the SMILES notation for N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane?
The canonical SMILES for N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane is C.C.CN(C)CCC=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane?
The InChIKey is PEUDGTKZNJFGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N.2CH4/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20;;/h3-6,8-12H,7,13-15H2,1-2H3;2*1H4.
What are the key properties of N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane?
N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane has a molecular weight of 309.50 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine;methane is sourced from PubChem (CID 117064953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).