2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine

C19H21ClN2 — CID 21483782

IUPAC2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2/c1-22(2)12-11-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-6,9-10,13H,7-8,11-12H2,1-2H3/b21-19+
InChIKeyBGCQURJQCRIOFH-XUTLUUPISA-N
MW312.84 g/mol
LogP3.84
Rot. Bonds3

About 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine

2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine (PubChem CID 21483782) has the molecular formula C19H21ClN2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine
PubChem CID21483782
Molecular FormulaC19H21ClN2
Molecular Weight312.84 g/mol
Exact Mass312.14
IUPAC Name2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine
SMILESCN(C)CC/N=C1\c2ccccc2CCc2ccc(Cl)cc21
InChIInChI=1S/C19H21ClN2/c1-22(2)12-11-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-6,9-10,13H,7-8,11-12H2,1-2H3/b21-19+
InChIKeyBGCQURJQCRIOFH-XUTLUUPISA-N
XLogP3.84
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine?
The IUPAC name of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine (CID 21483782) is 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine?
The canonical SMILES for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine is CN(C)CC/N=C1\c2ccccc2CCc2ccc(Cl)cc21.
What is the InChIKey of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine?
The InChIKey is BGCQURJQCRIOFH-XUTLUUPISA-N. The full InChI is InChI=1S/C19H21ClN2/c1-22(2)12-11-21-19-17-6-4-3-5-14(17)7-8-15-9-10-16(20)13-18(15)19/h3-6,9-10,13H,7-8,11-12H2,1-2H3/b21-19+.
What are the key properties of 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine?
2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine has a molecular weight of 312.84 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)amino]-N,N-dimethylethanamine is sourced from PubChem (CID 21483782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).