(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine

C20H20ClN — CID 6857873

IUPAC(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(21)14-20(16)19/h3-4,6-12,14H,5,13H2,1-2H3/b19-8-
InChIKeyQQMRDCBPRWBCIV-UWVJOHFNSA-N
MW309.84 g/mol
LogP5.21
Rot. Bonds3

About (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine

(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine (PubChem CID 6857873) has the molecular formula C20H20ClN and a molecular weight of 309.84 g/mol. Its IUPAC name is (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
PubChem CID6857873
Molecular FormulaC20H20ClN
Molecular Weight309.84 g/mol
Exact Mass309.13
IUPAC Name(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine
SMILESCN(C)CC/C=C1/c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C20H20ClN/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(21)14-20(16)19/h3-4,6-12,14H,5,13H2,1-2H3/b19-8-
InChIKeyQQMRDCBPRWBCIV-UWVJOHFNSA-N
XLogP5.21
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.84
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The IUPAC name of (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine (CID 6857873) is (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The canonical SMILES for (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine is CN(C)CC/C=C1/c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
The InChIKey is QQMRDCBPRWBCIV-UWVJOHFNSA-N. The full InChI is InChI=1S/C20H20ClN/c1-22(2)13-5-8-19-18-7-4-3-6-15(18)9-10-16-11-12-17(21)14-20(16)19/h3-4,6-12,14H,5,13H2,1-2H3/b19-8-.
What are the key properties of (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine?
(3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine has a molecular weight of 309.84 g/mol, XLogP of 5.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 6857873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).