6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine

C17H26N2O — CID 10636075

IUPAC6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine
SMILESNCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C17H26N2O/c18-10-5-1-2-6-11-19-12-9-14-13-20-16-8-4-3-7-15(16)17(14)19/h3-4,7-8,14,17H,1-2,5-6,9-13,18H2/t14-,17-/m0/s1
InChIKeyKFXBBYILQQMVHC-YOEHRIQHSA-N
MW274.41 g/mol
LogP2.96
Rot. Bonds6

About 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine

6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine (PubChem CID 10636075) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine.

Molecular Properties

Compound Name6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine
PubChem CID10636075
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine
SMILESNCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21
InChIInChI=1S/C17H26N2O/c18-10-5-1-2-6-11-19-12-9-14-13-20-16-8-4-3-7-15(16)17(14)19/h3-4,7-8,14,17H,1-2,5-6,9-13,18H2/t14-,17-/m0/s1
InChIKeyKFXBBYILQQMVHC-YOEHRIQHSA-N
XLogP2.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine?
The IUPAC name of 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine (CID 10636075) is 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine.
What is the SMILES notation for 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine?
The canonical SMILES for 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine is NCCCCCCN1CC[C@H]2COc3ccccc3[C@H]21.
What is the InChIKey of 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine?
The InChIKey is KFXBBYILQQMVHC-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H26N2O/c18-10-5-1-2-6-11-19-12-9-14-13-20-16-8-4-3-7-15(16)17(14)19/h3-4,7-8,14,17H,1-2,5-6,9-13,18H2/t14-,17-/m0/s1.
What are the key properties of 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine?
6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine has a molecular weight of 274.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,9bS)-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrol-1-yl]hexan-1-amine is sourced from PubChem (CID 10636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).