2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine

C15H19BrN2 — CID 90677416

IUPAC2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
SMILESC=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCN
InChIInChI=1S/C15H19BrN2/c1-10-3-2-4-14-15(10,7-8-17)12-9-11(16)5-6-13(12)18-14/h5-6,9,14,18H,1-4,7-8,17H2/t14-,15-/m0/s1
InChIKeyJWWQGYSYNUTYCF-GJZGRUSLSA-N
MW307.24 g/mol
LogP3.57
Rot. Bonds2

About 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine

2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine (PubChem CID 90677416) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine.

Molecular Properties

Compound Name2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
PubChem CID90677416
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine
SMILESC=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCN
InChIInChI=1S/C15H19BrN2/c1-10-3-2-4-14-15(10,7-8-17)12-9-11(16)5-6-13(12)18-14/h5-6,9,14,18H,1-4,7-8,17H2/t14-,15-/m0/s1
InChIKeyJWWQGYSYNUTYCF-GJZGRUSLSA-N
XLogP3.57
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The IUPAC name of 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine (CID 90677416) is 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine.
What is the SMILES notation for 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The canonical SMILES for 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine is C=C1CCC[C@@H]2Nc3ccc(Br)cc3[C@]12CCN.
What is the InChIKey of 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
The InChIKey is JWWQGYSYNUTYCF-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-10-3-2-4-14-15(10,7-8-17)12-9-11(16)5-6-13(12)18-14/h5-6,9,14,18H,1-4,7-8,17H2/t14-,15-/m0/s1.
What are the key properties of 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine?
2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine has a molecular weight of 307.24 g/mol, XLogP of 3.57, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,9aS)-6-bromo-4-methylidene-2,3,9,9a-tetrahydro-1H-carbazol-4a-yl]ethanamine is sourced from PubChem (CID 90677416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).