(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine

C22H27N — CID 67976858

IUPAC(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
SMILESCCC1Cc2ccccc2/C(=C\CCN(C)C)c2ccccc21
InChIInChI=1S/C22H27N/c1-4-17-16-18-10-5-6-12-20(18)22(14-9-15-23(2)3)21-13-8-7-11-19(17)21/h5-8,10-14,17H,4,9,15-16H2,1-3H3/b22-14+
InChIKeyGWLJMSJHDUIEOM-HYARGMPZSA-N
MW305.47 g/mol
LogP5.12
Rot. Bonds4

About (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine

(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine (PubChem CID 67976858) has the molecular formula C22H27N and a molecular weight of 305.47 g/mol. Its IUPAC name is (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
PubChem CID67976858
Molecular FormulaC22H27N
Molecular Weight305.47 g/mol
Exact Mass305.21
IUPAC Name(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine
SMILESCCC1Cc2ccccc2/C(=C\CCN(C)C)c2ccccc21
InChIInChI=1S/C22H27N/c1-4-17-16-18-10-5-6-12-20(18)22(14-9-15-23(2)3)21-13-8-7-11-19(17)21/h5-8,10-14,17H,4,9,15-16H2,1-3H3/b22-14+
InChIKeyGWLJMSJHDUIEOM-HYARGMPZSA-N
XLogP5.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine with MolForge

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Related Compounds

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
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;methane
CID 117064953
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-(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
(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
(3Z)-3-(2-fluoro-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 67781692
3-(2-bromo-6H-benzo[c][1]benzoxepin-11-ylidene)-N,N-dimethylpropan-1-amine
CID 54366501
(9S)-2-(3-bromopropylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-ol
CID 67960249
3-(2-bromo-5H-thieno[2,3-c][2]benzothiepin-10-ylidene)-N,N-dimethylpropan-1-amine
CID 5052964

Frequently Asked Questions

What is the IUPAC name of (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine (CID 67976858) is (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine is CCC1Cc2ccccc2/C(=C\CCN(C)C)c2ccccc21.
What is the InChIKey of (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is GWLJMSJHDUIEOM-HYARGMPZSA-N. The full InChI is InChI=1S/C22H27N/c1-4-17-16-18-10-5-6-12-20(18)22(14-9-15-23(2)3)21-13-8-7-11-19(17)21/h5-8,10-14,17H,4,9,15-16H2,1-3H3/b22-14+.
What are the key properties of (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine?
(3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 305.47 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(9-ethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 67976858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).