(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine

C14H21N — CID 98111841

IUPAC(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine
SMILESCC(C)NC1[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/C14H21N/c1-5(2)15-14-12-8-3-6-7-4-9(10(6)12)13(14)11(7)8/h5-15H,3-4H2,1-2H3/t6-,7+,8-,9+,10-,11-,12-,13+,14?/m1/s1
InChIKeyQTOODEBDJJCURP-RFQLIUHRSA-N
MW203.33 g/mol
LogP2.13
Rot. Bonds2

About (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine

(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine (PubChem CID 98111841) has the molecular formula C14H21N and a molecular weight of 203.33 g/mol. Its IUPAC name is (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine.

Molecular Properties

Compound Name(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine
PubChem CID98111841
Molecular FormulaC14H21N
Molecular Weight203.33 g/mol
Exact Mass203.17
IUPAC Name(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine
SMILESCC(C)NC1[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/C14H21N/c1-5(2)15-14-12-8-3-6-7-4-9(10(6)12)13(14)11(7)8/h5-15H,3-4H2,1-2H3/t6-,7+,8-,9+,10-,11-,12-,13+,14?/m1/s1
InChIKeyQTOODEBDJJCURP-RFQLIUHRSA-N
XLogP2.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.13
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,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine?
The IUPAC name of (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine (CID 98111841) is (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine.
What is the SMILES notation for (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine?
The canonical SMILES for (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine is CC(C)NC1[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,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine?
The InChIKey is QTOODEBDJJCURP-RFQLIUHRSA-N. The full InChI is InChI=1S/C14H21N/c1-5(2)15-14-12-8-3-6-7-4-9(10(6)12)13(14)11(7)8/h5-15H,3-4H2,1-2H3/t6-,7+,8-,9+,10-,11-,12-,13+,14?/m1/s1.
What are the key properties of (1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine?
(1S,2R,3S,5R,6R,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine has a molecular weight of 203.33 g/mol, XLogP of 2.13, 2 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,8R,9R,10S)-N-propan-2-ylpentacyclo[6.3.0.02,6.03,10.05,9]undecan-4-amine is sourced from PubChem (CID 98111841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).