(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

C20H22ClN — CID 90474628

IUPAC(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
SMILESCN(C)CC/C=C1\c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN/c1-22(2)13-5-8-20-18-7-4-3-6-15(18)9-10-16-14-17(21)11-12-19(16)20/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3/b20-8+
InChIKeyMHEJPSDWAIXVHL-DNTJNYDQSA-N
MW311.86 g/mol
LogP4.82
Rot. Bonds3

About (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

(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 (PubChem CID 90474628) has the molecular formula C20H22ClN and a molecular weight of 311.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID90474628
Molecular FormulaC20H22ClN
Molecular Weight311.86 g/mol
Exact Mass311.14
IUPAC Name(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
SMILESCN(C)CC/C=C1\c2ccccc2CCc2cc(Cl)ccc21
InChIInChI=1S/C20H22ClN/c1-22(2)13-5-8-20-18-7-4-3-6-15(18)9-10-16-14-17(21)11-12-19(16)20/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3/b20-8+
InChIKeyMHEJPSDWAIXVHL-DNTJNYDQSA-N
XLogP4.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.86
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)CC/C=C1\c2ccccc2CCc2cc(Cl)ccc21.
What is the InChIKey of (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?
The InChIKey is MHEJPSDWAIXVHL-DNTJNYDQSA-N. The full InChI is InChI=1S/C20H22ClN/c1-22(2)13-5-8-20-18-7-4-3-6-15(18)9-10-16-14-17(21)11-12-19(16)20/h3-4,6-8,11-12,14H,5,9-10,13H2,1-2H3/b20-8+.
What are the key properties of (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?
(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 has a molecular weight of 311.86 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 90474628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).