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

C19H20ClN — CID 21412088

IUPAC3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine
SMILESCNCCCC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClN/c1-21-12-4-7-18-17-6-3-2-5-14(17)8-9-15-10-11-16(20)13-19(15)18/h2-3,5-6,8-11,13,18,21H,4,7,12H2,1H3
InChIKeyMAUWIENKIVBBAM-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.96
Rot. Bonds4

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

3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine (PubChem CID 21412088) has the molecular formula C19H20ClN and a molecular weight of 297.83 g/mol. Its IUPAC name is 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine
PubChem CID21412088
Molecular FormulaC19H20ClN
Molecular Weight297.83 g/mol
Exact Mass297.13
IUPAC Name3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine
SMILESCNCCCC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C19H20ClN/c1-21-12-4-7-18-17-6-3-2-5-14(17)8-9-15-10-11-16(20)13-19(15)18/h2-3,5-6,8-11,13,18,21H,4,7,12H2,1H3
InChIKeyMAUWIENKIVBBAM-UHFFFAOYSA-N
XLogP4.96
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine?
The IUPAC name of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine (CID 21412088) is 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine?
The canonical SMILES for 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine is CNCCCC1c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine?
The InChIKey is MAUWIENKIVBBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN/c1-21-12-4-7-18-17-6-3-2-5-14(17)8-9-15-10-11-16(20)13-19(15)18/h2-3,5-6,8-11,13,18,21H,4,7,12H2,1H3.
What are the key properties of 3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine?
3-(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 4.96, 4 rotatable bonds, 1 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),4,6,9,11,13-heptaenyl)-N-methylpropan-1-amine is sourced from PubChem (CID 21412088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).