(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine

C9H18N2 — CID 15015168

IUPAC(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine
SMILESN[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C9H18N2/c10-9-4-2-1-3-7-5-11-6-8(7)9/h7-9,11H,1-6,10H2/t7-,8-,9-/m0/s1
InChIKeyPVYFSLMAOYPDHO-CIUDSAMLSA-N
MW154.26 g/mol
LogP0.72
Rot. Bonds

About (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine

(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine (PubChem CID 15015168) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine.

Molecular Properties

Compound Name(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine
PubChem CID15015168
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC Name(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine
SMILESN[C@H]1CCCC[C@H]2CNC[C@@H]21
InChIInChI=1S/C9H18N2/c10-9-4-2-1-3-7-5-11-6-8(7)9/h7-9,11H,1-6,10H2/t7-,8-,9-/m0/s1
InChIKeyPVYFSLMAOYPDHO-CIUDSAMLSA-N
XLogP0.72
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine?
The IUPAC name of (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine (CID 15015168) is (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine.
What is the SMILES notation for (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine?
The canonical SMILES for (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine is N[C@H]1CCCC[C@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine?
The InChIKey is PVYFSLMAOYPDHO-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H18N2/c10-9-4-2-1-3-7-5-11-6-8(7)9/h7-9,11H,1-6,10H2/t7-,8-,9-/m0/s1.
What are the key properties of (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine?
(3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine has a molecular weight of 154.26 g/mol, XLogP of 0.72, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,8aR)-1,2,3,3a,4,5,6,7,8,8a-decahydrocyclohepta[c]pyrrol-4-amine is sourced from PubChem (CID 15015168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).