2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine

C19H21N — CID 166642362

IUPAC2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
SMILES[2H]C([2H])(CN)CC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2/i5D2
InChIKeyIFHUOEQJTQWFGJ-BFWBPSQCSA-N
MW265.40 g/mol
LogP3.95
Rot. Bonds3

About 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine

2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine (PubChem CID 166642362) has the molecular formula C19H21N and a molecular weight of 265.40 g/mol. Its IUPAC name is 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine.

Molecular Properties

Compound Name2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
PubChem CID166642362
Molecular FormulaC19H21N
Molecular Weight265.40 g/mol
Exact Mass265.18
IUPAC Name2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine
SMILES[2H]C([2H])(CN)CC12CCC(c3ccccc31)c1ccccc12
InChIInChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2/i5D2
InChIKeyIFHUOEQJTQWFGJ-BFWBPSQCSA-N
XLogP3.95
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The IUPAC name of 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine (CID 166642362) is 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine.
What is the SMILES notation for 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The canonical SMILES for 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine is [2H]C([2H])(CN)CC12CCC(c3ccccc31)c1ccccc12.
What is the InChIKey of 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
The InChIKey is IFHUOEQJTQWFGJ-BFWBPSQCSA-N. The full InChI is InChI=1S/C19H21N/c20-13-5-11-19-12-10-14(15-6-1-3-8-17(15)19)16-7-2-4-9-18(16)19/h1-4,6-9,14H,5,10-13,20H2/i5D2.
What are the key properties of 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine?
2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine has a molecular weight of 265.40 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuterio-3-(1-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl)propan-1-amine is sourced from PubChem (CID 166642362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).