14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine

C23H31N — CID 163745648

IUPAC14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine
SMILESCC1(C)C2C=CC3=C(CC4=C3CCCC4)C2C2CCC3C(N)C3C21
InChIInChI=1S/C23H31N/c1-23(2)18-10-9-14-13-6-4-3-5-12(13)11-17(14)19(18)15-7-8-16-20(21(15)23)22(16)24/h9-10,15-16,18-22H,3-8,11,24H2,1-2H3
InChIKeyLLQBEAKVJTUHJE-UHFFFAOYSA-N
MW321.51 g/mol
LogP5.00
Rot. Bonds

About 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine

14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine (PubChem CID 163745648) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine.

Molecular Properties

Compound Name14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine
PubChem CID163745648
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine
SMILESCC1(C)C2C=CC3=C(CC4=C3CCCC4)C2C2CCC3C(N)C3C21
InChIInChI=1S/C23H31N/c1-23(2)18-10-9-14-13-6-4-3-5-12(13)11-17(14)19(18)15-7-8-16-20(21(15)23)22(16)24/h9-10,15-16,18-22H,3-8,11,24H2,1-2H3
InChIKeyLLQBEAKVJTUHJE-UHFFFAOYSA-N
XLogP5.00
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.51
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine?
The IUPAC name of 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine (CID 163745648) is 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine.
What is the SMILES notation for 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine?
The canonical SMILES for 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine is CC1(C)C2C=CC3=C(CC4=C3CCCC4)C2C2CCC3C(N)C3C21.
What is the InChIKey of 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine?
The InChIKey is LLQBEAKVJTUHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-23(2)18-10-9-14-13-6-4-3-5-12(13)11-17(14)19(18)15-7-8-16-20(21(15)23)22(16)24/h9-10,15-16,18-22H,3-8,11,24H2,1-2H3.
What are the key properties of 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine?
14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine has a molecular weight of 321.51 g/mol, XLogP of 5.00, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethylhexacyclo[11.8.0.02,10.04,9.015,21.016,18]henicosa-2(10),4(9),11-trien-17-amine is sourced from PubChem (CID 163745648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).