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

C16H14ClN — CID 4576282

IUPAC(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine
SMILESNCC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)16(10-18)15(12)9-13/h1-9,16H,10,18H2
InChIKeyQCWCAHQGBJXAGH-UHFFFAOYSA-N
MW255.75 g/mol
LogP3.91
Rot. Bonds1

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

(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine (PubChem CID 4576282) has the molecular formula C16H14ClN and a molecular weight of 255.75 g/mol. Its IUPAC name is (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine.

Molecular Properties

Compound Name(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine
PubChem CID4576282
Molecular FormulaC16H14ClN
Molecular Weight255.75 g/mol
Exact Mass255.08
IUPAC Name(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine
SMILESNCC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C16H14ClN/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)16(10-18)15(12)9-13/h1-9,16H,10,18H2
InChIKeyQCWCAHQGBJXAGH-UHFFFAOYSA-N
XLogP3.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine?
The IUPAC name of (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine (CID 4576282) is (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine.
What is the SMILES notation for (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine?
The canonical SMILES for (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine is NCC1c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine?
The InChIKey is QCWCAHQGBJXAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN/c17-13-8-7-12-6-5-11-3-1-2-4-14(11)16(10-18)15(12)9-13/h1-9,16H,10,18H2.
What are the key properties of (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine?
(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine has a molecular weight of 255.75 g/mol, XLogP of 3.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)methanamine is sourced from PubChem (CID 4576282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).