N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine

C21H23N — CID 90668881

IUPACN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
SMILESC(CCNC1CC1)=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H23N/c1-3-8-19-16(6-1)11-12-17-7-2-4-9-20(17)21(19)10-5-15-22-18-13-14-18/h1-4,6-10,18,22H,5,11-15H2
InChIKeyCXIIFEFQWXSMIK-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.36
Rot. Bonds4

About N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine

N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine (PubChem CID 90668881) has the molecular formula C21H23N and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
PubChem CID90668881
Molecular FormulaC21H23N
Molecular Weight289.42 g/mol
Exact Mass289.18
IUPAC NameN-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine
SMILESC(CCNC1CC1)=C1c2ccccc2CCc2ccccc21
InChIInChI=1S/C21H23N/c1-3-8-19-16(6-1)11-12-17-7-2-4-9-20(17)21(19)10-5-15-22-18-13-14-18/h1-4,6-10,18,22H,5,11-15H2
InChIKeyCXIIFEFQWXSMIK-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine?
The IUPAC name of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine (CID 90668881) is N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine is C(CCNC1CC1)=C1c2ccccc2CCc2ccccc21.
What is the InChIKey of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine?
The InChIKey is CXIIFEFQWXSMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N/c1-3-8-19-16(6-1)11-12-17-7-2-4-9-20(17)21(19)10-5-15-22-18-13-14-18/h1-4,6-10,18,22H,5,11-15H2.
What are the key properties of N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine?
N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine has a molecular weight of 289.42 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propyl]cyclopropanamine is sourced from PubChem (CID 90668881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).