[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine

C12H17N — CID 98111939

IUPAC[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine
SMILESNCC1[C@@H]2[C@@H]3C[C@H]4[C@@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42
InChIInChI=1S/C12H17N/c13-3-8-11-6-1-4-5-2-7(9(4)11)12(8)10(5)6/h4-12H,1-3,13H2/t4-,5-,6-,7+,8?,9+,10+,11+,12-/m0/s1
InChIKeyWJJWDLWTZLFPKT-BLVCKNIESA-N
MW175.27 g/mol
LogP1.34
Rot. Bonds1

About [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine

[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine (PubChem CID 98111939) has the molecular formula C12H17N and a molecular weight of 175.27 g/mol. Its IUPAC name is [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine.

Molecular Properties

Compound Name[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine
PubChem CID98111939
Molecular FormulaC12H17N
Molecular Weight175.27 g/mol
Exact Mass175.14
IUPAC Name[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine
SMILESNCC1[C@@H]2[C@@H]3C[C@H]4[C@@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42
InChIInChI=1S/C12H17N/c13-3-8-11-6-1-4-5-2-7(9(4)11)12(8)10(5)6/h4-12H,1-3,13H2/t4-,5-,6-,7+,8?,9+,10+,11+,12-/m0/s1
InChIKeyWJJWDLWTZLFPKT-BLVCKNIESA-N
XLogP1.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine?
The IUPAC name of [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine (CID 98111939) is [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine.
What is the SMILES notation for [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine?
The canonical SMILES for [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine is NCC1[C@@H]2[C@@H]3C[C@H]4[C@@H]5C[C@H]([C@H]1[C@H]53)[C@@H]42.
What is the InChIKey of [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine?
The InChIKey is WJJWDLWTZLFPKT-BLVCKNIESA-N. The full InChI is InChI=1S/C12H17N/c13-3-8-11-6-1-4-5-2-7(9(4)11)12(8)10(5)6/h4-12H,1-3,13H2/t4-,5-,6-,7+,8?,9+,10+,11+,12-/m0/s1.
What are the key properties of [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine?
[(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine has a molecular weight of 175.27 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R,6R,8S,9R,10S)-4-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]methanamine is sourced from PubChem (CID 98111939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).