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

C20H24ClN — CID 19171

IUPAC3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClN/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/h3-4,6-7,11-12,14,19H,5,8-10,13H2,1-2H3
InChIKeyQWPRVBPBGKAFAL-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.91
Rot. Bonds4

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

3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine (PubChem CID 19171) has the molecular formula C20H24ClN and a molecular weight of 313.87 g/mol. Its IUPAC name is 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine
PubChem CID19171
Molecular FormulaC20H24ClN
Molecular Weight313.87 g/mol
Exact Mass313.16
IUPAC Name3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C20H24ClN/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/h3-4,6-7,11-12,14,19H,5,8-10,13H2,1-2H3
InChIKeyQWPRVBPBGKAFAL-UHFFFAOYSA-N
XLogP4.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine (CID 19171) is 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine is CN(C)CCCC1c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine?
The InChIKey is QWPRVBPBGKAFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN/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/h3-4,6-7,11-12,14,19H,5,8-10,13H2,1-2H3.
What are the key properties of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine?
3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 19171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).