(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine

C22H33N — CID 162669076

IUPAC(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine
SMILESCC1(C)C[C@H](NCc2ccccc2)[C@]23CCC[C@@](C)(CC[C@@H]12)C3
InChIInChI=1S/C22H33N/c1-20(2)14-19(23-15-17-8-5-4-6-9-17)22-12-7-11-21(3,16-22)13-10-18(20)22/h4-6,8-9,18-19,23H,7,10-16H2,1-3H3/t18-,19-,21-,22-/m0/s1
InChIKeyPNWUWTWLYCGBSL-LGGPRVQUSA-N
MW311.51 g/mol
LogP5.55
Rot. Bonds3

About (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine

(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine (PubChem CID 162669076) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine.

Molecular Properties

Compound Name(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine
PubChem CID162669076
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC Name(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine
SMILESCC1(C)C[C@H](NCc2ccccc2)[C@]23CCC[C@@](C)(CC[C@@H]12)C3
InChIInChI=1S/C22H33N/c1-20(2)14-19(23-15-17-8-5-4-6-9-17)22-12-7-11-21(3,16-22)13-10-18(20)22/h4-6,8-9,18-19,23H,7,10-16H2,1-3H3/t18-,19-,21-,22-/m0/s1
InChIKeyPNWUWTWLYCGBSL-LGGPRVQUSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine?
The IUPAC name of (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine (CID 162669076) is (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine.
What is the SMILES notation for (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine?
The canonical SMILES for (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine is CC1(C)C[C@H](NCc2ccccc2)[C@]23CCC[C@@](C)(CC[C@@H]12)C3.
What is the InChIKey of (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine?
The InChIKey is PNWUWTWLYCGBSL-LGGPRVQUSA-N. The full InChI is InChI=1S/C22H33N/c1-20(2)14-19(23-15-17-8-5-4-6-9-17)22-12-7-11-21(3,16-22)13-10-18(20)22/h4-6,8-9,18-19,23H,7,10-16H2,1-3H3/t18-,19-,21-,22-/m0/s1.
What are the key properties of (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine?
(1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine has a molecular weight of 311.51 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8S)-N-benzyl-4,4,8-trimethyltricyclo[6.3.1.01,5]dodecan-2-amine is sourced from PubChem (CID 162669076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).